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MAYBRIDGE-ZINC01031752

 MMsINC code: MMs02149659
Type: Neutral
Formula: C19H14N4O2
SMILES:   o1nc(cc1-c1n(ncc1)C(=O)Nc1ccccc1)-c1ccccc1
InChI:   InChI=1/C19H14N4O2/c24-19(21-15-9-5-2-6-10-15)23-17(11-12-20-23)18-13-16(22-25-18)14-7-3-1-4-8-14/h1-13H,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.347 g/mol  logS: -5.17283  SlogP: 4.2853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0088462  Sterimol/B1: 2.6108  Sterimol/B2: 2.86404  Sterimol/B3: 3.45854
  Sterimol/B4: 8.31741  Sterimol/L: 17.8519 
 
 Surface and Volume Properties
  Accessible surface: 591.117  Positive charged surface: 326.002  Negative charged surface: 265.115  Volume: 308.75
  Hydrophobic surface: 512.187  Hydrophilic surface: 78.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.