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


NCID-ZINC05544985

 MMsINC code: MMs02473495
Type: Neutral
Formula: C12H15N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1cnc(C=2NC(=O)C=CN=2)c1N
InChI:   InChI=1/C12H15N5O5/c13-10-7(11-14-2-1-6(19)16-11)15-4-17(10)12-9(21)8(20)5(3-18)22-12/h1-2,4-5,8-9,12,18,20-21H,3,13H2,(H,14,16,19)/t5-,8+,9-,12+/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)=98.6987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.282 g/mol  logS: -0.68238  SlogP: -2.4376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532787  Sterimol/B1: 3.12693  Sterimol/B2: 3.58302  Sterimol/B3: 3.96348
  Sterimol/B4: 4.28122  Sterimol/L: 15.1229 
 
 Surface and Volume Properties
  Accessible surface: 494.056  Positive charged surface: 357.73  Negative charged surface: 136.327  Volume: 257.375
  Hydrophobic surface: 221.679  Hydrophilic surface: 272.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.