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PUBCHEM-ZINC06390649

 MMsINC code: MMs03702499
Type: Neutral
Formula: C16H13ClN4O2
SMILES:   Clc1ccc(cc1)/C(/n1nnc2c1cccc2)=C(/[N+](=O)[O-])\CC
InChI:   InChI=1/C16H13ClN4O2/c1-2-14(21(22)23)16(11-7-9-12(17)10-8-11)20-15-6-4-3-5-13(15)18-19-20/h3-10H,2H2,1H3/b16-14+

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Potential Energy
Epot(MMFF94)=101.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.759 g/mol  logS: -5.15962  SlogP: 3.80559  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.222059  Sterimol/B1: 2.23259  Sterimol/B2: 3.69999  Sterimol/B3: 3.74816
  Sterimol/B4: 9.64193  Sterimol/L: 12.9783 
 
 Surface and Volume Properties
  Accessible surface: 525.405  Positive charged surface: 225.649  Negative charged surface: 299.756  Volume: 289.25
  Hydrophobic surface: 405.339  Hydrophilic surface: 120.066
 
 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.