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CHEMBRIDGE-ZINC05022605

 MMsINC code: MMs00828106
Type: Neutral
Formula: C14H10N4O2
SMILES:   O=[N+]([O-])c1cnc(nc1)Nc1cc2c(cc1)cccc2
InChI:   InChI=1/C14H10N4O2/c19-18(20)13-8-15-14(16-9-13)17-12-6-5-10-3-1-2-4-11(10)7-12/h1-9H,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.26 g/mol  logS: -5.17791  SlogP: 3.2816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228358  Sterimol/B1: 2.55645  Sterimol/B2: 3.10616  Sterimol/B3: 3.13961
  Sterimol/B4: 4.8022  Sterimol/L: 15.9882 
 
 Surface and Volume Properties
  Accessible surface: 476.556  Positive charged surface: 250.361  Negative charged surface: 215.381  Volume: 236.125
  Hydrophobic surface: 343.182  Hydrophilic surface: 133.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.