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PUBCHEM-ZINC02784107

 MMsINC code: MMs02925393
Type: Neutral
Formula: C11H12F2N4
SMILES:   FC(F)C1n2ncc(c2NC(C1)C1CC1)C#N
InChI:   InChI=1/C11H12F2N4/c12-10(13)9-3-8(6-1-2-6)16-11-7(4-14)5-15-17(9)11/h5-6,8-10,16H,1-3H2/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=87.8112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.241 g/mol  logS: -1.68101  SlogP: 2.67058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11132  Sterimol/B1: 2.83535  Sterimol/B2: 3.37739  Sterimol/B3: 4.57212
  Sterimol/B4: 6.68294  Sterimol/L: 11.1047 
 
 Surface and Volume Properties
  Accessible surface: 427.913  Positive charged surface: 254.65  Negative charged surface: 173.263  Volume: 211.625
  Hydrophobic surface: 225.489  Hydrophilic surface: 202.424
 
 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.