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IBS-ZINC00526631

 MMsINC code: MMs01746592
Type: Neutral
Formula: C15H12FN5O
SMILES:   Fc1ccc(NC(=O)Cn2nc(nn2)-c2ccccc2)cc1
InChI:   InChI=1/C15H12FN5O/c16-12-6-8-13(9-7-12)17-14(22)10-21-19-15(18-20-21)11-4-2-1-3-5-11/h1-9H,10H2,(H,17,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.293 g/mol  logS: -4.20654  SlogP: 2.3843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481666  Sterimol/B1: 3.411  Sterimol/B2: 3.42222  Sterimol/B3: 3.85106
  Sterimol/B4: 5.68797  Sterimol/L: 17.3121 
 
 Surface and Volume Properties
  Accessible surface: 545.019  Positive charged surface: 279.428  Negative charged surface: 265.59  Volume: 265.25
  Hydrophobic surface: 439.638  Hydrophilic surface: 105.381
 
 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.