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ASINEX-ZINC00827424

 MMsINC code: MMs00183701
Type: Neutral
Formula: C16H11F3N4O4
SMILES:   FC(F)(F)C1=NN(C(=O)c2ccccc2[N+](=O)[O-])C(O)(C1)c1cccnc1
InChI:   InChI=1/C16H11F3N4O4/c17-16(18,19)13-8-15(25,10-4-3-7-20-9-10)22(21-13)14(24)11-5-1-2-6-12(11)23(26)27/h1-7,9,25H,8H2/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.282 g/mol  logS: -4.23022  SlogP: 3.3307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256404  Sterimol/B1: 2.65938  Sterimol/B2: 4.67862  Sterimol/B3: 5.8636
  Sterimol/B4: 6.12944  Sterimol/L: 13.3406 
 
 Surface and Volume Properties
  Accessible surface: 542.278  Positive charged surface: 242.593  Negative charged surface: 299.685  Volume: 295.25
  Hydrophobic surface: 307.59  Hydrophilic surface: 234.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.