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CHEMBRIDGE-ZINC00194922

 MMsINC code: MMs00594706
Type: Neutral
Formula: C14H9N3O4
SMILES:   O=C1N(C(=O)c2c1c([N+](=O)[O-])ccc2)c1nc(ccc1)C
InChI:   InChI=1/C14H9N3O4/c1-8-4-2-7-11(15-8)16-13(18)9-5-3-6-10(17(20)21)12(9)14(16)19/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.243 g/mol  logS: -3.91533  SlogP: 2.09882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00497781  Sterimol/B1: 2.07511  Sterimol/B2: 2.49546  Sterimol/B3: 3.11728
  Sterimol/B4: 6.33234  Sterimol/L: 13.73 
 
 Surface and Volume Properties
  Accessible surface: 463.794  Positive charged surface: 229.856  Negative charged surface: 233.938  Volume: 237.625
  Hydrophobic surface: 319.703  Hydrophilic surface: 144.091
 
 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.