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


NCID-ZINC03873809

 MMsINC code: MMs02381604
Type: Neutral
Formula: C16H17N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(Nc3ccccc3)c2nc1
InChI:   InChI=1/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12+,13-,16-/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)=112.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.343 g/mol  logS: -2.86212  SlogP: 0.2769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316828  Sterimol/B1: 3.43934  Sterimol/B2: 3.49487  Sterimol/B3: 4.27791
  Sterimol/B4: 4.3425  Sterimol/L: 18.0571 
 
 Surface and Volume Properties
  Accessible surface: 573.013  Positive charged surface: 407.265  Negative charged surface: 165.748  Volume: 305.375
  Hydrophobic surface: 340.618  Hydrophilic surface: 232.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02381605
NCID-ZINC03873809