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OAKWOOD-ZINC02766492

 MMsINC code: MMs02547909
Type: Neutral
Formula: C9H9F3N4
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)C)C#N
InChI:   InChI=1/C9H9F3N4/c1-5-2-7(9(10,11)12)16-8(15-5)6(3-13)4-14-16/h4-5,7,15H,2H2,1H3/t5-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.193 g/mol  logS: -1.93439  SlogP: 2.57768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205101  Sterimol/B1: 2.07811  Sterimol/B2: 2.30615  Sterimol/B3: 4.25154
  Sterimol/B4: 6.47572  Sterimol/L: 11.37 
 
 Surface and Volume Properties
  Accessible surface: 382.679  Positive charged surface: 198.125  Negative charged surface: 184.554  Volume: 185
  Hydrophobic surface: 161.211  Hydrophilic surface: 221.468
 
 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.