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MAYBRIDGE-ZINC01031908

 MMsINC code: MMs02149681
Type: Neutral
Formula: C16H14N4O2
SMILES:   o1nc(c(-c2nc(ncc2)NC(=O)C)c1C)-c1ccccc1
InChI:   InChI=1/C16H14N4O2/c1-10-14(13-8-9-17-16(19-13)18-11(2)21)15(20-22-10)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,17,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.314 g/mol  logS: -4.84903  SlogP: 3.06542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129777  Sterimol/B1: 1.969  Sterimol/B2: 2.67859  Sterimol/B3: 4.30466
  Sterimol/B4: 9.80293  Sterimol/L: 13.3148 
 
 Surface and Volume Properties
  Accessible surface: 527.534  Positive charged surface: 309.468  Negative charged surface: 218.066  Volume: 278
  Hydrophobic surface: 424.907  Hydrophilic surface: 102.627
 
 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.