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CHEMBRIDGE-ZINC01080990

 MMsINC code: MMs00659482
Type: Neutral
Formula: C19H14N4O4
SMILES:   O=C(Nc1cccnc1)c1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1
InChI:   InChI=1/C19H14N4O4/c24-18(13-5-2-1-3-6-13)22-17-11-15(23(26)27)8-9-16(17)19(25)21-14-7-4-10-20-12-14/h1-12H,(H,21,25)(H,22,24)

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Potential Energy
Epot(MMFF94)=130.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.345 g/mol  logS: -4.85695  SlogP: 3.4944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218132  Sterimol/B1: 2.41465  Sterimol/B2: 2.58236  Sterimol/B3: 2.96967
  Sterimol/B4: 11.5416  Sterimol/L: 15.2936 
 
 Surface and Volume Properties
  Accessible surface: 597.975  Positive charged surface: 317.205  Negative charged surface: 280.77  Volume: 322.5
  Hydrophobic surface: 444.549  Hydrophilic surface: 153.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.