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MAYBRIDGE-ZINC00124064

 MMsINC code: MMs02135847
Type: Neutral
Formula: C15H13N3O
SMILES:   o1nc(c(-c2nc(ncc2)C)c1C)-c1ccccc1
InChI:   InChI=1/C15H13N3O/c1-10-14(13-8-9-16-11(2)17-13)15(18-19-10)12-6-4-3-5-7-12/h3-9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.289 g/mol  logS: -4.03013  SlogP: 3.41544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137651  Sterimol/B1: 2.89232  Sterimol/B2: 3.36395  Sterimol/B3: 3.6637
  Sterimol/B4: 8.08085  Sterimol/L: 11.8499 
 
 Surface and Volume Properties
  Accessible surface: 471.054  Positive charged surface: 272.778  Negative charged surface: 198.275  Volume: 247.25
  Hydrophobic surface: 416.76  Hydrophilic surface: 54.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.