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APOLLO-ZINC00090518

 MMsINC code: MMs00042582
Type: Neutral
Formula: C8H5ClF3N2+
SMILES:   Clc1cc(cc2[nH+]c[nH]c12)C(F)(F)F
InChI:   InChI=1/C8H4ClF3N2/c9-5-1-4(8(10,11)12)2-6-7(5)14-3-13-6/h1-3H,(H,13,14)/p+1

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Potential Energy
Epot(MMFF94)=29.9848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.589 g/mol  logS: -3.57103  SlogP: 2.9657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224047  Sterimol/B1: 2.17889  Sterimol/B2: 2.62429  Sterimol/B3: 2.7696
  Sterimol/B4: 6.48648  Sterimol/L: 10.7892 
 
 Surface and Volume Properties
  Accessible surface: 361.91  Positive charged surface: 158.317  Negative charged surface: 203.592  Volume: 163.25
  Hydrophobic surface: 151.697  Hydrophilic surface: 210.213
 
 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


MMs00042583
APOLLO-ZINC00090518