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ASINEX-ZINC04748738

 MMsINC code: MMs00369234
Type: Neutral
Formula: C14H13N3O3
SMILES:   O=C(\C=C\c1ccc([N+](=O)[O-])cc1)c1cn(nc1C)C
InChI:   InChI=1/C14H13N3O3/c1-10-13(9-16(2)15-10)14(18)8-5-11-3-6-12(7-4-11)17(19)20/h3-9H,1-2H3/b8-5+

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Potential Energy
Epot(MMFF94)=75.8834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.276 g/mol  logS: -3.39718  SlogP: 2.89202  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00611866  Sterimol/B1: 2.09172  Sterimol/B2: 2.51047  Sterimol/B3: 2.51184
  Sterimol/B4: 7.15016  Sterimol/L: 15.9173 
 
 Surface and Volume Properties
  Accessible surface: 506.948  Positive charged surface: 263.45  Negative charged surface: 243.498  Volume: 252.625
  Hydrophobic surface: 362.566  Hydrophilic surface: 144.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.