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PUBCHEM-ZINC03651405

 MMsINC code: MMs03034139
Type: Neutral
Formula: C12H13F3N4O7
SMILES:   FC(F)(F)C1=NC2=C(NC(=O)NC2=O)N(CC(O)C(O)C(O)CO)C1=O
InChI:   InChI=1/C12H13F3N4O7/c13-12(14,15)7-10(25)19(1-3(21)6(23)4(22)2-20)8-5(16-7)9(24)18-11(26)17-8/h3-4,6,20-23H,1-2H2,(H2,17,18,24,26)/t3-,4+,6-/m0/s1

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Potential Energy
Epot(MMFF94)=94.4234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.251 g/mol  logS: -1.74773  SlogP: -2.6647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651064  Sterimol/B1: 2.096  Sterimol/B2: 4.34333  Sterimol/B3: 4.93323
  Sterimol/B4: 6.22059  Sterimol/L: 15.0086 
 
 Surface and Volume Properties
  Accessible surface: 529.599  Positive charged surface: 274.313  Negative charged surface: 255.286  Volume: 276.125
  Hydrophobic surface: 104.079  Hydrophilic surface: 425.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.