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CHEMBRIDGE-ZINC04587127

 MMsINC code: MMs00772162
Type: Neutral
Formula: C16H13F3N4O4
SMILES:   FC(F)(F)c1nc(ncc1C(OC)=O)N\N=C(\C)/c1cc2OCOc2cc1
InChI:   InChI=1/C16H13F3N4O4/c1-8(9-3-4-11-12(5-9)27-7-26-11)22-23-15-20-6-10(14(24)25-2)13(21-15)16(17,18)19/h3-6H,7H2,1-2H3,(H,20,21,23)/b22-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.298 g/mol  logS: -4.36397  SlogP: 3.1583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0092616  Sterimol/B1: 1.98006  Sterimol/B2: 2.5075  Sterimol/B3: 2.76901
  Sterimol/B4: 8.35868  Sterimol/L: 17.0698 
 
 Surface and Volume Properties
  Accessible surface: 596.111  Positive charged surface: 372.541  Negative charged surface: 223.571  Volume: 305.5
  Hydrophobic surface: 364.545  Hydrophilic surface: 231.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.