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CHEMBRIDGE-ZINC04837858

 MMsINC code: MMs00796601
Type: Neutral
Formula: C10H8ClIN2
SMILES:   Ic1cn(nc1)Cc1ccccc1Cl
InChI:   InChI=1/C10H8ClIN2/c11-10-4-2-1-3-8(10)6-14-7-9(12)5-13-14/h1-5,7H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.545 g/mol  logS: -3.20864  SlogP: 3.4558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154875  Sterimol/B1: 2.59303  Sterimol/B2: 3.08562  Sterimol/B3: 4.46697
  Sterimol/B4: 5.55898  Sterimol/L: 13.2614 
 
 Surface and Volume Properties
  Accessible surface: 431.888  Positive charged surface: 184.83  Negative charged surface: 247.058  Volume: 213
  Hydrophobic surface: 403.643  Hydrophilic surface: 28.245
 
 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.