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PUBCHEM-ZINC03826063

 MMsINC code: MMs03077322
Type: Neutral
Formula: C12H15ClN2
SMILES:   Clc1ncc(cc1)C1C2NC(C1)CCC2
InChI:   InChI=1/C12H15ClN2/c13-12-5-4-8(7-14-12)10-6-9-2-1-3-11(10)15-9/h4-5,7,9-11,15H,1-3,6H2/t9-,10+,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.719 g/mol  logS: -1.95358  SlogP: 2.733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144493  Sterimol/B1: 2.56898  Sterimol/B2: 3.0493  Sterimol/B3: 3.88631
  Sterimol/B4: 5.00445  Sterimol/L: 13.0443 
 
 Surface and Volume Properties
  Accessible surface: 407.734  Positive charged surface: 245.454  Negative charged surface: 162.279  Volume: 212.5
  Hydrophobic surface: 365.258  Hydrophilic surface: 42.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03077323
PUBCHEM-ZINC03826063