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CHEMBRIDGE-ZINC04978418

 MMsINC code: MMs00817130
Type: Neutral
Formula: C16H10ClN3O3
SMILES:   Clc1ccccc1\C=C\c1onc(n1)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C16H10ClN3O3/c17-14-7-2-1-4-11(14)8-9-15-18-16(19-23-15)12-5-3-6-13(10-12)20(21)22/h1-10H/b9-8+

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Potential Energy
Epot(MMFF94)=96.3375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.727 g/mol  logS: -6.95553  SlogP: 4.4686  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.6512e-07  Sterimol/B1: 2.10031  Sterimol/B2: 2.10058  Sterimol/B3: 2.99821
  Sterimol/B4: 6.43581  Sterimol/L: 18.903 
 
 Surface and Volume Properties
  Accessible surface: 551.875  Positive charged surface: 200.084  Negative charged surface: 351.79  Volume: 278.75
  Hydrophobic surface: 415.002  Hydrophilic surface: 136.873
 
 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.