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CHEMDIV-ZINC00426356

 MMsINC code: MMs00851536
Type: Neutral
Formula: C13H13N3O2
SMILES:   o1nc(c2CCCCc12)C(=O)Nc1cccnc1
InChI:   InChI=1/C13H13N3O2/c17-13(15-9-4-3-7-14-8-9)12-10-5-1-2-6-11(10)18-16-12/h3-4,7-8H,1-2,5-6H2,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.266 g/mol  logS: -1.98481  SlogP: 2.20064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311851  Sterimol/B1: 2.38202  Sterimol/B2: 2.54262  Sterimol/B3: 3.60502
  Sterimol/B4: 5.40358  Sterimol/L: 15.134 
 
 Surface and Volume Properties
  Accessible surface: 451.498  Positive charged surface: 321.684  Negative charged surface: 129.813  Volume: 225.625
  Hydrophobic surface: 367.428  Hydrophilic surface: 84.07
 
 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.