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


PUBCHEM-ZINC01292942

MMsINC code: MMs02795854

Type: Ionized
Formula: C15H11N4O2-
SMILES:   O=C([O-])c1c2c(ncnc2NCc2ncccc2)ccc1
InChI:   InChI=1/C15H12N4O2/c20-15(21)11-5-3-6-12-13(11)14(19-9-18-12)17-8-10-4-1-2-7-16-10/h1-7,9H,8H2,(H,20,21)(H,17,18,19)/p-1

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)=42.5232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.279 g/mol  logS: -3.13467  SlogP: 1.2668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242141  Sterimol/B1: 2.12589  Sterimol/B2: 3.37218  Sterimol/B3: 3.88672
  Sterimol/B4: 6.67726  Sterimol/L: 14.6102 
 
 Surface and Volume Properties
  Accessible surface: 486.41  Positive charged surface: 292.819  Negative charged surface: 187.354  Volume: 253.875
  Hydrophobic surface: 332.082  Hydrophilic surface: 154.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:  
   
Parent related molecule:


MMs02795853
PUBCHEM-ZINC01292942