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ASINEX-ZINC04719322

 MMsINC code: MMs00365162
Type: Neutral
Formula: C14H11N3O4
SMILES:   Oc1ccc([N+](=O)[O-])cc1\C=N\c1ccc(cc1)C(=O)N
InChI:   InChI=1/C14H11N3O4/c15-14(19)9-1-3-11(4-2-9)16-8-10-7-12(17(20)21)5-6-13(10)18/h1-8,18H,(H2,15,19)/b16-8+

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Potential Energy
Epot(MMFF94)=80.9782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.259 g/mol  logS: -3.99002  SlogP: 2.1499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193869  Sterimol/B1: 2.097  Sterimol/B2: 2.83939  Sterimol/B3: 3.30961
  Sterimol/B4: 6.07291  Sterimol/L: 16.8269 
 
 Surface and Volume Properties
  Accessible surface: 494.08  Positive charged surface: 247.257  Negative charged surface: 246.823  Volume: 250.625
  Hydrophobic surface: 261.567  Hydrophilic surface: 232.513
 
 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.