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NIH-ZINC01351612

 MMsINC code: MMs02523448
Type: Neutral
Formula: C13H9N5O
SMILES:   O=C(Nc1cc2nccnc2cc1)c1nccnc1
InChI:   InChI=1/C13H9N5O/c19-13(12-8-14-3-4-17-12)18-9-1-2-10-11(7-9)16-6-5-15-10/h1-8H,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.249 g/mol  logS: -0.29071  SlogP: 1.6721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129149  Sterimol/B1: 2.1154  Sterimol/B2: 2.8636  Sterimol/B3: 3.13604
  Sterimol/B4: 4.96904  Sterimol/L: 16.2937 
 
 Surface and Volume Properties
  Accessible surface: 456.512  Positive charged surface: 339.474  Negative charged surface: 117.039  Volume: 227.625
  Hydrophobic surface: 339.687  Hydrophilic surface: 116.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  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
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Ions/Tautomers related molecules: no related molecules available.