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CHEMBRIDGE-ZINC00188189

 MMsINC code: MMs00594143
Type: Neutral
Formula: C9H6ClF4N2+
SMILES:   Clc1cc2[nH]c([nH+]c2cc1)C(F)C(F)(F)F
InChI:   InChI=1/C9H5ClF4N2/c10-4-1-2-5-6(3-4)16-8(15-5)7(11)9(12,13)14/h1-3,7H,(H,15,16)/p+1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.606 g/mol  logS: -3.72654  SlogP: 3.7237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040694  Sterimol/B1: 3.11212  Sterimol/B2: 3.12839  Sterimol/B3: 3.40036
  Sterimol/B4: 4.59821  Sterimol/L: 12.9334 
 
 Surface and Volume Properties
  Accessible surface: 390.409  Positive charged surface: 146.661  Negative charged surface: 243.747  Volume: 181.5
  Hydrophobic surface: 202.978  Hydrophilic surface: 187.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00594144
CHEMBRIDGE-ZINC00188189