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CHEMBRIDGE-ZINC00528087

 MMsINC code: MMs00631080
Type: Neutral
Formula: C15H14ClN3O4
SMILES:   Clc1cccc(NC(=O)c2oc([N+](=O)[O-])cc2)c1N1CCCC1
InChI:   InChI=1/C15H14ClN3O4/c16-10-4-3-5-11(14(10)18-8-1-2-9-18)17-15(20)12-6-7-13(23-12)19(21)22/h3-7H,1-2,8-9H2,(H,17,20)

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Potential Energy
Epot(MMFF94)=169.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.747 g/mol  logS: -5.42201  SlogP: 3.6937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067033  Sterimol/B1: 2.56151  Sterimol/B2: 2.95188  Sterimol/B3: 3.74738
  Sterimol/B4: 8.33601  Sterimol/L: 14.6199 
 
 Surface and Volume Properties
  Accessible surface: 542.215  Positive charged surface: 282.153  Negative charged surface: 260.062  Volume: 282.5
  Hydrophobic surface: 377.373  Hydrophilic surface: 164.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.