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NCID-ZINC01727424

 MMsINC code: MMs02350997
Type: Neutral
Formula: C7H4Cl3N2+
SMILES:   Clc1cc2[nH]c(Cl)[nH+]c2cc1Cl
InChI:   InChI=1/C7H3Cl3N2/c8-3-1-5-6(2-4(3)9)12-7(10)11-5/h1-2H,(H,11,12)/p+1

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Potential Energy
Epot(MMFF94)=7.67885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.482 g/mol  logS: -4.5848  SlogP: 2.9422  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.59621e-09  Sterimol/B1: 2.09709  Sterimol/B2: 2.09744  Sterimol/B3: 2.56784
  Sterimol/B4: 5.466  Sterimol/L: 11.7383 
 
 Surface and Volume Properties
  Accessible surface: 360.526  Positive charged surface: 125.339  Negative charged surface: 235.187  Volume: 166.125
  Hydrophobic surface: 277.968  Hydrophilic surface: 82.558
 
 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


MMs02350998
NCID-ZINC01727424