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KEYORGANICS-ZINC01396692

 MMsINC code: MMs02103574
Type: Neutral
Formula: C7H7ClF3N3
SMILES:   Clc1nc(nc(c1)C(F)(F)F)NCC
InChI:   InChI=1/C7H7ClF3N3/c1-2-12-6-13-4(7(9,10)11)3-5(8)14-6/h3H,2H2,1H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=2.10568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.601 g/mol  logS: -3.26817  SlogP: 2.8921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340749  Sterimol/B1: 2.57672  Sterimol/B2: 2.69135  Sterimol/B3: 3.58672
  Sterimol/B4: 6.13091  Sterimol/L: 11.8663 
 
 Surface and Volume Properties
  Accessible surface: 396.764  Positive charged surface: 171.236  Negative charged surface: 225.528  Volume: 171.625
  Hydrophobic surface: 204.099  Hydrophilic surface: 192.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.