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KEYORGANICS-ZINC01389479

 MMsINC code: MMs02098603
Type: Neutral
Formula: C6H6ClF2N3
SMILES:   ClC(F)(F)c1nc(nc(c1)C)N
InChI:   InChI=1/C6H6ClF2N3/c1-3-2-4(6(7,8)9)12-5(10)11-3/h2H,1H3,(H2,10,11,12)

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Potential Energy
Epot(MMFF94)=5.76085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.584 g/mol  logS: -2.57481  SlogP: 1.96682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713869  Sterimol/B1: 2.59468  Sterimol/B2: 2.7196  Sterimol/B3: 3.42975
  Sterimol/B4: 6.25121  Sterimol/L: 9.72423 
 
 Surface and Volume Properties
  Accessible surface: 351.691  Positive charged surface: 158.28  Negative charged surface: 193.411  Volume: 148.375
  Hydrophobic surface: 117.135  Hydrophilic surface: 234.556
 
 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.