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NCID-ZINC01692382

 MMsINC code: MMs02324129
Type: Neutral
Formula: C8H6ClF3N4
SMILES:   Clc1nc(c2ncn(c2n1)CC)C(F)(F)F
InChI:   InChI=1/C8H6ClF3N4/c1-2-16-3-13-4-5(8(10,11)12)14-7(9)15-6(4)16/h3H,2H2,1H3

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Potential Energy
Epot(MMFF94)=41.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.611 g/mol  logS: -4.23866  SlogP: 3.0963  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0743745  Sterimol/B1: 2.34982  Sterimol/B2: 3.4763  Sterimol/B3: 4.38359
  Sterimol/B4: 5.69533  Sterimol/L: 11.8437 
 
 Surface and Volume Properties
  Accessible surface: 403.249  Positive charged surface: 175.816  Negative charged surface: 227.433  Volume: 185.25
  Hydrophobic surface: 227.333  Hydrophilic surface: 175.916
 
 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.