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CHEMBRIDGE-ZINC00183303

 MMsINC code: MMs00593688
Type: Neutral
Formula: C12H11ClN2
SMILES:   Clc1cc(NCc2ccncc2)ccc1
InChI:   InChI=1/C12H11ClN2/c13-11-2-1-3-12(8-11)15-9-10-4-6-14-7-5-10/h1-8,15H,9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.687 g/mol  logS: -2.42539  SlogP: 3.6135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946541  Sterimol/B1: 2.60049  Sterimol/B2: 3.61393  Sterimol/B3: 3.63134
  Sterimol/B4: 6.00796  Sterimol/L: 13.5009 
 
 Surface and Volume Properties
  Accessible surface: 437.716  Positive charged surface: 252.528  Negative charged surface: 185.188  Volume: 212.75
  Hydrophobic surface: 402.864  Hydrophilic surface: 34.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.