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PUBCHEM-ZINC04204090

 MMsINC code: MMs03099972
Type: Neutral
Formula: C10H12Cl2N2
SMILES:   Clc1cc(Cl)ccc1C1NCCNC1
InChI:   InChI=1/C10H12Cl2N2/c11-7-1-2-8(9(12)5-7)10-6-13-3-4-14-10/h1-2,5,10,13-14H,3-4,6H2/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.126 g/mol  logS: -2.50974  SlogP: 2.3228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108704  Sterimol/B1: 2.41367  Sterimol/B2: 2.62355  Sterimol/B3: 3.7147
  Sterimol/B4: 5.92469  Sterimol/L: 13.1921 
 
 Surface and Volume Properties
  Accessible surface: 410.922  Positive charged surface: 232.577  Negative charged surface: 178.344  Volume: 205.375
  Hydrophobic surface: 360.596  Hydrophilic surface: 50.326
 
 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


MMs03099973
PUBCHEM-ZINC04204090