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PUBCHEM-ZINC02783402

 MMsINC code: MMs02925151
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-/m1/s1

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Potential Energy
Epot(MMFF94)=72.1913 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: 0.111155  Sterimol/B1: 3.05014  Sterimol/B2: 3.09054  Sterimol/B3: 3.34617
  Sterimol/B4: 6.83067  Sterimol/L: 10.493 
 
 Surface and Volume Properties
  Accessible surface: 385.32  Positive charged surface: 234.32  Negative charged surface: 151  Volume: 183.25
  Hydrophobic surface: 192.758  Hydrophilic surface: 192.562
 
 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.