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NCID-ZINC01722352

 MMsINC code: MMs02346849
Type: Neutral
Formula: C11H13Cl2N2+
SMILES:   Clc1cc2[nH]c([nH+]c2cc1Cl)C(C)(C)C
InChI:   InChI=1/C11H12Cl2N2/c1-11(2,3)10-14-8-4-6(12)7(13)5-9(8)15-10/h4-5H,1-3H3,(H,14,15)/p+1

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Potential Energy
Epot(MMFF94)=24.8326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.145 g/mol  logS: -3.84637  SlogP: 3.5863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927209  Sterimol/B1: 2.39871  Sterimol/B2: 3.28229  Sterimol/B3: 4.74609
  Sterimol/B4: 4.90084  Sterimol/L: 12.7115 
 
 Surface and Volume Properties
  Accessible surface: 441.825  Positive charged surface: 229.953  Negative charged surface: 211.872  Volume: 224.625
  Hydrophobic surface: 345.324  Hydrophilic surface: 96.501
 
 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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Ions/Tautomers related molecules


MMs02346850
NCID-ZINC01722352