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KEYORGANICS-ZINC01399986

 MMsINC code: MMs02105816
Type: Neutral
Formula: C7H5ClF3N3O
SMILES:   Clc1nc(NNC(=O)C(F)(F)F)ccc1
InChI:   InChI=1/C7H5ClF3N3O/c8-4-2-1-3-5(12-4)13-14-6(15)7(9,10)11/h1-3H,(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=69.1843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.584 g/mol  logS: -2.46592  SlogP: 2.1603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152051  Sterimol/B1: 2.63711  Sterimol/B2: 2.64003  Sterimol/B3: 3.06328
  Sterimol/B4: 5.963  Sterimol/L: 12.5101 
 
 Surface and Volume Properties
  Accessible surface: 392.95  Positive charged surface: 119.316  Negative charged surface: 273.634  Volume: 171.875
  Hydrophobic surface: 186.297  Hydrophilic surface: 206.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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.