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PUBCHEM-ZINC00980094

 MMsINC code: MMs02748282
Type: Neutral
Formula: C4H4ClIN2
SMILES:   Ic1ncc(Cl)n1C
InChI:   InChI=1/C4H4ClIN2/c1-8-3(5)2-7-4(8)6/h2H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.0751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.447 g/mol  logS: -2.52192  SlogP: 2.0373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490829  Sterimol/B1: 2.36427  Sterimol/B2: 2.51283  Sterimol/B3: 3.8467
  Sterimol/B4: 5.83301  Sterimol/L: 8.23178 
 
 Surface and Volume Properties
  Accessible surface: 313.225  Positive charged surface: 124.866  Negative charged surface: 188.359  Volume: 133.875
  Hydrophobic surface: 288.175  Hydrophilic surface: 25.05
 
 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.