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PUBCHEM-ZINC00007013

 MMsINC code: MMs02626280
Type: Neutral
Formula: C13H15ClN2
SMILES:   Clc1ncc(cc1)C=1C2NC(CC2)CCC=1
InChI:   InChI=1/C13H15ClN2/c14-13-7-4-9(8-15-13)11-3-1-2-10-5-6-12(11)16-10/h3-4,7-8,10,12,16H,1-2,5-6H2/t10-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.73 g/mol  logS: -2.21311  SlogP: 3.0328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174245  Sterimol/B1: 2.43198  Sterimol/B2: 3.97171  Sterimol/B3: 4.36735
  Sterimol/B4: 4.62868  Sterimol/L: 13.5614 
 
 Surface and Volume Properties
  Accessible surface: 431.613  Positive charged surface: 269.249  Negative charged surface: 162.364  Volume: 224.875
  Hydrophobic surface: 372.758  Hydrophilic surface: 58.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02626281
PUBCHEM-ZINC00007013