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CHEMDIV-ZINC06810063

 MMsINC code: MMs01037708
Type: Neutral
Formula: C19H13FN6O4
SMILES:   Fc1ccccc1-c1onc(n1)-c1ccc(NC(=O)Cn2ncc([N+](=O)[O-])c2)cc1
InChI:   InChI=1/C19H13FN6O4/c20-16-4-2-1-3-15(16)19-23-18(24-30-19)12-5-7-13(8-6-12)22-17(27)11-25-10-14(9-21-25)26(28)29/h1-10H,11H2,(H,22,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.349 g/mol  logS: -7.44926  SlogP: 3.5525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201979  Sterimol/B1: 3.28753  Sterimol/B2: 3.2929  Sterimol/B3: 4.02304
  Sterimol/B4: 5.33423  Sterimol/L: 22.501 
 
 Surface and Volume Properties
  Accessible surface: 651.031  Positive charged surface: 329.07  Negative charged surface: 321.961  Volume: 345.125
  Hydrophobic surface: 445.684  Hydrophilic surface: 205.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.