logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC05493066

 MMsINC code: MMs02466512
Type: Neutral
Formula: C19H17N5O5
SMILES:   O1C(C2OC2C1n1cc(c2c1ncnc2NC(=O)c1ccccc1)C(=O)N)CO
InChI:   InChI=1/C19H17N5O5/c20-15(26)10-6-24(19-14-13(29-14)11(7-25)28-19)17-12(10)16(21-8-22-17)23-18(27)9-4-2-1-3-5-9/h1-6,8,11,13-14,19,25H,7H2,(H2,20,26)(H,21,22,23,27)/t11-,13-,14-,19-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=88.0262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.375 g/mol  logS: -4.50323  SlogP: 0.5351  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0238628  Sterimol/B1: 3.47618  Sterimol/B2: 3.49552  Sterimol/B3: 4.10106
  Sterimol/B4: 6.91456  Sterimol/L: 18.8018 
 
 Surface and Volume Properties
  Accessible surface: 629.383  Positive charged surface: 393.906  Negative charged surface: 230.393  Volume: 343.625
  Hydrophobic surface: 350.451  Hydrophilic surface: 278.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.