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NCID-ZINC01693758

 MMsINC code: MMs02325197
Type: Neutral
Formula: C7H4ClF3N4
SMILES:   Clc1nc(c2ncn(c2n1)C)C(F)(F)F
InChI:   InChI=1/C7H4ClF3N4/c1-15-2-12-3-4(7(9,10)11)13-6(8)14-5(3)15/h2H,1H3

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Potential Energy
Epot(MMFF94)=43.6207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.584 g/mol  logS: -3.91145  SlogP: 2.7062  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0389125  Sterimol/B1: 2.5133  Sterimol/B2: 2.81599  Sterimol/B3: 4.1339
  Sterimol/B4: 5.7604  Sterimol/L: 10.7753 
 
 Surface and Volume Properties
  Accessible surface: 376.739  Positive charged surface: 171.542  Negative charged surface: 205.196  Volume: 166.625
  Hydrophobic surface: 223.689  Hydrophilic surface: 153.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.