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ASINEX-ZINC04384411

 MMsINC code: MMs00329116
Type: Tautomer
Formula: C7H11ClN2+2
SMILES:   Clc1ccc(cc1)C[NH2+][NH3+]
InChI:   InChI=1/C7H11ClN2/c8-7-3-1-6(2-4-7)5-10-9/h1-4H,5,10H2,9H3/q+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.632 g/mol  logS: -1.71524  SlogP: -0.1733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737846  Sterimol/B1: 2.44465  Sterimol/B2: 2.52707  Sterimol/B3: 2.94407
  Sterimol/B4: 4.86547  Sterimol/L: 11.9757 
 
 Surface and Volume Properties
  Accessible surface: 353.557  Positive charged surface: 221.08  Negative charged surface: 132.476  Volume: 154.5
  Hydrophobic surface: 238.267  Hydrophilic surface: 115.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00329115
ASINEX-ZINC04384411