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PUBCHEM-ZINC06523801

 MMsINC code: MMs03781856
Type: Neutral
Formula: C12H15ClN2
SMILES:   Clc1ncc(cc1)C1C2N(C(C1)CC2)C
InChI:   InChI=1/C12H15ClN2/c1-15-9-3-4-11(15)10(6-9)8-2-5-12(13)14-7-8/h2,5,7,9-11H,3-4,6H2,1H3/t9-,10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.719 g/mol  logS: -1.88276  SlogP: 2.6851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204855  Sterimol/B1: 2.98686  Sterimol/B2: 3.5368  Sterimol/B3: 4.11109
  Sterimol/B4: 4.87095  Sterimol/L: 13.2484 
 
 Surface and Volume Properties
  Accessible surface: 411.939  Positive charged surface: 262.715  Negative charged surface: 149.224  Volume: 210
  Hydrophobic surface: 382.557  Hydrophilic surface: 29.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03781857
PUBCHEM-ZINC06523801