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CHEMBRIDGE-ZINC04821038

 MMsINC code: MMs00793217
Type: Neutral
Formula: C10H7N5O2
SMILES:   O=[N+]([O-])c1ncn(n1)Cc1ccc(cc1)C#N
InChI:   InChI=1/C10H7N5O2/c11-5-8-1-3-9(4-2-8)6-14-7-12-10(13-14)15(16)17/h1-4,7H,6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.199 g/mol  logS: -3.38819  SlogP: 1.37268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142266  Sterimol/B1: 2.36836  Sterimol/B2: 4.29924  Sterimol/B3: 4.49806
  Sterimol/B4: 4.63298  Sterimol/L: 13.8226 
 
 Surface and Volume Properties
  Accessible surface: 429.526  Positive charged surface: 207.501  Negative charged surface: 222.025  Volume: 200.625
  Hydrophobic surface: 209.569  Hydrophilic surface: 219.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.