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PUBCHEM-ZINC02783399

 MMsINC code: MMs02925148
Type: Neutral
Formula: C9H10F2N4
SMILES:   FC(F)C1n2ncc(c2NC(C1)C)C#N
InChI:   InChI=1/C9H10F2N4/c1-5-2-7(8(10)11)15-9(14-5)6(3-12)4-13-15/h4-5,7-8,14H,2H2,1H3/t5-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=75.4175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.203 g/mol  logS: -1.37951  SlogP: 2.28048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112652  Sterimol/B1: 2.96161  Sterimol/B2: 2.97534  Sterimol/B3: 3.18678
  Sterimol/B4: 6.93055  Sterimol/L: 10.4351 
 
 Surface and Volume Properties
  Accessible surface: 388.093  Positive charged surface: 232.764  Negative charged surface: 155.328  Volume: 183.625
  Hydrophobic surface: 190.101  Hydrophilic surface: 197.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.