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PUBCHEM-ZINC00610393

 MMsINC code: MMs02712333
Type: Neutral
Formula: C14H15N3O3
SMILES:   O(C)c1cc(OC)ccc1NC(=O)Nc1ccncc1
InChI:   InChI=1/C14H15N3O3/c1-19-11-3-4-12(13(9-11)20-2)17-14(18)16-10-5-7-15-8-6-10/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)=77.7501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.292 g/mol  logS: -2.09467  SlogP: 2.7428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408769  Sterimol/B1: 2.0039  Sterimol/B2: 2.81983  Sterimol/B3: 3.52542
  Sterimol/B4: 8.54514  Sterimol/L: 15.7652 
 
 Surface and Volume Properties
  Accessible surface: 514.851  Positive charged surface: 401.994  Negative charged surface: 112.857  Volume: 255.625
  Hydrophobic surface: 425.503  Hydrophilic surface: 89.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.