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PUBCHEM-ZINC03634192

MMsINC code: MMs03028769

Type: Neutral
Formula: C10H15ClN2
SMILES:   Clc1ccc(cc1)CCC(NN)C
InChI:   InChI=1/C10H15ClN2/c1-8(13-12)2-3-9-4-6-10(11)7-5-9/h4-8,13H,2-3,12H2,1H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=42.9858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.697 g/mol  logS: -2.35447  SlogP: 2.12437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957524  Sterimol/B1: 2.26154  Sterimol/B2: 2.615  Sterimol/B3: 4.03207
  Sterimol/B4: 4.92348  Sterimol/L: 13.4804 
 
 Surface and Volume Properties
  Accessible surface: 423.289  Positive charged surface: 242.403  Negative charged surface: 180.886  Volume: 202.25
  Hydrophobic surface: 324.294  Hydrophilic surface: 98.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.