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OAKWOOD-ZINC02766446

 MMsINC code: MMs02547899
Type: Neutral
Formula: C10H12F3N3
SMILES:   FC(F)(F)C1n2nccc2NC(C1)C1CC1
InChI:   InChI=1/C10H12F3N3/c11-10(12,13)8-5-7(6-1-2-6)15-9-3-4-14-16(8)9/h3-4,6-8,15H,1-2,5H2/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.221 g/mol  logS: -1.88496  SlogP: 3.0961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202025  Sterimol/B1: 2.4625  Sterimol/B2: 3.0386  Sterimol/B3: 3.3393
  Sterimol/B4: 7.29174  Sterimol/L: 10.2619 
 
 Surface and Volume Properties
  Accessible surface: 401.006  Positive charged surface: 233.366  Negative charged surface: 167.641  Volume: 194.75
  Hydrophobic surface: 238.415  Hydrophilic surface: 162.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.