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NCID-ZINC04430612

 MMsINC code: MMs02388294
Type: Neutral
Formula: C7H4Cl2N2
SMILES:   Clc1cc2c([nH]nc2)cc1Cl
InChI:   InChI=1/C7H4Cl2N2/c8-5-1-4-3-10-11-7(4)2-6(5)9/h1-3H,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.029 g/mol  logS: -3.13618  SlogP: 2.8697  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.83184e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09856  Sterimol/B3: 2.56423
  Sterimol/B4: 5.35065  Sterimol/L: 10.0694 
 
 Surface and Volume Properties
  Accessible surface: 330.813  Positive charged surface: 132.23  Negative charged surface: 192.497  Volume: 148.75
  Hydrophobic surface: 269.725  Hydrophilic surface: 61.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.