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MAYBRIDGE-ZINC00123970

 MMsINC code: MMs02135826
Type: Neutral
Formula: C14H11N3O2
SMILES:   o1nc(cc1-c1n(ncc1)C(=O)C)-c1ccccc1
InChI:   InChI=1/C14H11N3O2/c1-10(18)17-13(7-8-15-17)14-9-12(16-19-14)11-5-3-2-4-6-11/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.261 g/mol  logS: -3.51511  SlogP: 2.8652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00396521  Sterimol/B1: 2.37184  Sterimol/B2: 2.37728  Sterimol/B3: 2.5737
  Sterimol/B4: 6.4721  Sterimol/L: 15.1382 
 
 Surface and Volume Properties
  Accessible surface: 473.36  Positive charged surface: 264.774  Negative charged surface: 208.585  Volume: 237
  Hydrophobic surface: 402.099  Hydrophilic surface: 71.261
 
 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.