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OAKWOOD-ZINC02766493

 MMsINC code: MMs02547910
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-/m1/s1

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Potential Energy
Epot(MMFF94)=75.4558 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: 0.121532  Sterimol/B1: 2.97129  Sterimol/B2: 3.23234  Sterimol/B3: 3.24386
  Sterimol/B4: 6.90564  Sterimol/L: 10.4513 
 
 Surface and Volume Properties
  Accessible surface: 392.248  Positive charged surface: 210.748  Negative charged surface: 181.5  Volume: 186.5
  Hydrophobic surface: 170.057  Hydrophilic surface: 222.191
 
 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.