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PUBCHEM-ZINC01281316

 MMsINC code: MMs02793016
Type: Neutral
Formula: C14H15N3O3
SMILES:   O=C1NC(=NC=C1)Nc1ccccc1C(OC(C)C)=O
InChI:   InChI=1/C14H15N3O3/c1-9(2)20-13(19)10-5-3-4-6-11(10)16-14-15-8-7-12(18)17-14/h3-9H,1-2H3,(H2,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.292 g/mol  logS: -3.36783  SlogP: 1.6632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594815  Sterimol/B1: 2.26759  Sterimol/B2: 3.36853  Sterimol/B3: 4.11715
  Sterimol/B4: 7.68552  Sterimol/L: 14.6414 
 
 Surface and Volume Properties
  Accessible surface: 507.855  Positive charged surface: 330.274  Negative charged surface: 177.581  Volume: 255.625
  Hydrophobic surface: 345.389  Hydrophilic surface: 162.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.