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NCID-ZINC01686618

 MMsINC code: MMs02319491
Type: Neutral
Formula: C12H6Cl2N2O4
SMILES:   Clc1cc(Cl)c([N+](=O)[O-])c(-c2ccccc2)c1[N+](=O)[O-]
InChI:   InChI=1/C12H6Cl2N2O4/c13-8-6-9(14)12(16(19)20)10(11(8)15(17)18)7-4-2-1-3-5-7/h1-6H

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Potential Energy
Epot(MMFF94)=74.6196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.096 g/mol  logS: -6.8603  SlogP: 4.4768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140202  Sterimol/B1: 3.38122  Sterimol/B2: 3.39103  Sterimol/B3: 4.96707
  Sterimol/B4: 4.96731  Sterimol/L: 12.1518 
 
 Surface and Volume Properties
  Accessible surface: 457.314  Positive charged surface: 123.667  Negative charged surface: 332.274  Volume: 238.25
  Hydrophobic surface: 330.387  Hydrophilic surface: 126.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.