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CHEMBRIDGE-ZINC02876897

 MMsINC code: MMs00732194
Type: Neutral
Formula: C15H15N3O2
SMILES:   O1CCN(CC1)C(=O)c1cnc(nc1)-c1ccccc1
InChI:   InChI=1/C15H15N3O2/c19-15(18-6-8-20-9-7-18)13-10-16-14(17-11-13)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.304 g/mol  logS: -3.30502  SlogP: 1.616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536929  Sterimol/B1: 3.21925  Sterimol/B2: 3.48238  Sterimol/B3: 3.53897
  Sterimol/B4: 4.62766  Sterimol/L: 16.3185 
 
 Surface and Volume Properties
  Accessible surface: 497.621  Positive charged surface: 349.96  Negative charged surface: 141.695  Volume: 256.75
  Hydrophobic surface: 429.021  Hydrophilic surface: 68.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.