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PUBCHEM-ZINC00442950

 MMsINC code: MMs02684236
Type: Neutral
Formula: C17H14N4O3
SMILES:   O=C(Nc1[nH]nc(c1)-c1cc(ccc1)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C17H14N4O3/c1-11-5-4-6-12(9-11)14-10-16(20-19-14)18-17(22)13-7-2-3-8-15(13)21(23)24/h2-10H,1H3,(H2,18,19,20,22)

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Potential Energy
Epot(MMFF94)=105.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.324 g/mol  logS: -5.7615  SlogP: 3.54562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271069  Sterimol/B1: 3.20761  Sterimol/B2: 3.29593  Sterimol/B3: 3.90572
  Sterimol/B4: 5.37946  Sterimol/L: 18.1654 
 
 Surface and Volume Properties
  Accessible surface: 558.025  Positive charged surface: 279.829  Negative charged surface: 278.196  Volume: 293.25
  Hydrophobic surface: 396.976  Hydrophilic surface: 161.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.