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SIAL-ZINC04566401

 MMsINC code: MMs03923390
Type: Neutral
Formula: C10H10F3N3O2
SMILES:   FC(F)(F)\C(=N\NC(=O)N)\c1ccc(OC)cc1
InChI:   InChI=1/C10H10F3N3O2/c1-18-7-4-2-6(3-5-7)8(10(11,12)13)15-16-9(14)17/h2-5H,1H3,(H3,14,16,17)/b15-8-

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Potential Energy
Epot(MMFF94)=66.2353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.203 g/mol  logS: -3.14963  SlogP: 2.0498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448005  Sterimol/B1: 2.5341  Sterimol/B2: 3.43018  Sterimol/B3: 3.62283
  Sterimol/B4: 4.53308  Sterimol/L: 14.928 
 
 Surface and Volume Properties
  Accessible surface: 443.507  Positive charged surface: 240.939  Negative charged surface: 202.567  Volume: 208.125
  Hydrophobic surface: 207.452  Hydrophilic surface: 236.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.