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PUBCHEM-ZINC06091326

 MMsINC code: MMs03537322
Type: Neutral
Formula: C9H7F6N3
SMILES:   FC(F)(F)c1cc(cc(N=C(N)N)c1)C(F)(F)F
InChI:   InChI=1/C9H7F6N3/c10-8(11,12)4-1-5(9(13,14)15)3-6(2-4)18-7(16)17/h1-3H,(H4,16,17,18)

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Potential Energy
Epot(MMFF94)=20.7848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.164 g/mol  logS: -3.84804  SlogP: 3.2521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08763  Sterimol/B1: 2.65299  Sterimol/B2: 3.00378  Sterimol/B3: 4.59357
  Sterimol/B4: 5.00534  Sterimol/L: 11.4511 
 
 Surface and Volume Properties
  Accessible surface: 414.237  Positive charged surface: 151.064  Negative charged surface: 263.173  Volume: 190.875
  Hydrophobic surface: 73.1266  Hydrophilic surface: 341.1104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs03537323
PUBCHEM-ZINC06091326