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PUBCHEM-ZINC05115226

 MMsINC code: MMs03203310
Type: Neutral
Formula: C14H13N3O3
SMILES:   O(C)c1cc2N(C3=NC(=O)NC(=O)C3=Cc2cc1)CC
InChI:   InChI=1/C14H13N3O3/c1-3-17-11-7-9(20-2)5-4-8(11)6-10-12(17)15-14(19)16-13(10)18/h4-7H,3H2,1-2H3,(H,16,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.276 g/mol  logS: -3.35583  SlogP: 1.5668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326089  Sterimol/B1: 2.06281  Sterimol/B2: 2.56197  Sterimol/B3: 3.41095
  Sterimol/B4: 7.88012  Sterimol/L: 14.593 
 
 Surface and Volume Properties
  Accessible surface: 460.817  Positive charged surface: 299.947  Negative charged surface: 160.87  Volume: 243
  Hydrophobic surface: 278.62  Hydrophilic surface: 182.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.