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AURORAFEINCHEMIE-ZINC06732201

 MMsINC code: MMs00480238
Type: Ionized
Formula: C10H5Cl2N2O2-
SMILES:   Clc1cc(Cl)ccc1C1=NN=C(C1)C(=O)[O-]
InChI:   InChI=1/C10H6Cl2N2O2/c11-5-1-2-6(7(12)3-5)8-4-9(10(15)16)14-13-8/h1-3H,4H2,(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.068 g/mol  logS: -4.07823  SlogP: 1.2921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319284  Sterimol/B1: 2.50163  Sterimol/B2: 2.62311  Sterimol/B3: 3.07419
  Sterimol/B4: 6.28885  Sterimol/L: 14.277 
 
 Surface and Volume Properties
  Accessible surface: 416.898  Positive charged surface: 130.407  Negative charged surface: 286.492  Volume: 200.75
  Hydrophobic surface: 270.208  Hydrophilic surface: 146.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00480237
AURORAFEINCHEMIE-ZINC06732201