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PUBCHEM-ZINC06257750

 MMsINC code: MMs03643404
Type: Neutral
Formula: C13H11ClN2
SMILES:   Clc1c2NC(Cc2ccc1)c1ccncc1
InChI:   InChI=1/C13H11ClN2/c14-11-3-1-2-10-8-12(16-13(10)11)9-4-6-15-7-5-9/h1-7,12,16H,8H2/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.698 g/mol  logS: -2.60926  SlogP: 3.53977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199335  Sterimol/B1: 2.80193  Sterimol/B2: 4.22001  Sterimol/B3: 4.58782
  Sterimol/B4: 5.78029  Sterimol/L: 12.1165 
 
 Surface and Volume Properties
  Accessible surface: 427.258  Positive charged surface: 255.009  Negative charged surface: 172.249  Volume: 217.625
  Hydrophobic surface: 386.203  Hydrophilic surface: 41.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.