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NCID-ZINC01758455

 MMsINC code: MMs02365948
Type: Neutral
Formula: C11H9N5O
SMILES:   Oc1ccc(Nc2ncnc3[nH]cnc23)cc1
InChI:   InChI=1/C11H9N5O/c17-8-3-1-7(2-4-8)16-11-9-10(13-5-12-9)14-6-15-11/h1-6,17H,(H2,12,13,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.227 g/mol  logS: -3.04157  SlogP: 1.8021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254097  Sterimol/B1: 2.27957  Sterimol/B2: 2.45834  Sterimol/B3: 3.08328
  Sterimol/B4: 6.0645  Sterimol/L: 13.8282 
 
 Surface and Volume Properties
  Accessible surface: 420.169  Positive charged surface: 298.963  Negative charged surface: 121.206  Volume: 202
  Hydrophobic surface: 246.352  Hydrophilic surface: 173.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.