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NCID-ZINC01581403

 MMsINC code: MMs02238776
Type: Neutral
Formula: C4H2Cl2N2
SMILES:   Clc1ncc(Cl)nc1
InChI:   InChI=1/C4H2Cl2N2/c5-3-1-7-4(6)2-8-3/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.98 g/mol  logS: -0.9597  SlogP: 1.7834  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.59236e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09903  Sterimol/B3: 2.28223
  Sterimol/B4: 4.10485  Sterimol/L: 9.90759 
 
 Surface and Volume Properties
  Accessible surface: 279.77  Positive charged surface: 107.089  Negative charged surface: 172.682  Volume: 109.375
  Hydrophobic surface: 235.235  Hydrophilic surface: 44.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.