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CHEMBRIDGE-ZINC02811222

 MMsINC code: MMs00717140
Type: Neutral
Formula: C13H7Cl2N3O4
SMILES:   Clc1ccc([N+](=O)[O-])cc1\C=N\c1cc([N+](=O)[O-])c(Cl)cc1
InChI:   InChI=1/C13H7Cl2N3O4/c14-11-4-2-10(17(19)20)5-8(11)7-16-9-1-3-12(15)13(6-9)18(21)22/h1-7H/b16-7+

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Potential Energy
Epot(MMFF94)=98.9224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.122 g/mol  logS: -6.35866  SlogP: 4.5604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301382  Sterimol/B1: 2.32502  Sterimol/B2: 2.90485  Sterimol/B3: 3.80512
  Sterimol/B4: 5.73746  Sterimol/L: 16.3923 
 
 Surface and Volume Properties
  Accessible surface: 515.281  Positive charged surface: 164.863  Negative charged surface: 350.418  Volume: 260.25
  Hydrophobic surface: 347.173  Hydrophilic surface: 168.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.