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ASINEX-ZINC00370115

 MMsINC code: MMs00125441
Type: Neutral
Formula: C12H15Cl2N2O+
SMILES:   Clc1cc2n(CC)c([n+](c2cc1Cl)CCO)C
InChI:   InChI=1/C12H15Cl2N2O/c1-3-15-8(2)16(4-5-17)12-7-10(14)9(13)6-11(12)15/h6-7,17H,3-5H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.171 g/mol  logS: -3.15375  SlogP: 3.08902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962979  Sterimol/B1: 2.30826  Sterimol/B2: 2.9437  Sterimol/B3: 3.41225
  Sterimol/B4: 8.78103  Sterimol/L: 12.0038 
 
 Surface and Volume Properties
  Accessible surface: 471.413  Positive charged surface: 265.682  Negative charged surface: 205.732  Volume: 246.875
  Hydrophobic surface: 360.546  Hydrophilic surface: 110.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.