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MAYBRIDGE-ZINC04394719

 MMsINC code: MMs02174738
Type: Neutral
Formula: C14H15N3O4
SMILES:   o1nc(cc1C)C(O\N=C(\N)/COc1ccc(cc1)C)=O
InChI:   InChI=1/C14H15N3O4/c1-9-3-5-11(6-4-9)19-8-13(15)17-21-14(18)12-7-10(2)20-16-12/h3-7H,8H2,1-2H3,(H2,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.291 g/mol  logS: -3.59163  SlogP: 1.79944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00532391  Sterimol/B1: 2.51213  Sterimol/B2: 2.51448  Sterimol/B3: 3.12516
  Sterimol/B4: 6.37154  Sterimol/L: 19.2294 
 
 Surface and Volume Properties
  Accessible surface: 568.12  Positive charged surface: 327.51  Negative charged surface: 240.61  Volume: 266.125
  Hydrophobic surface: 409.555  Hydrophilic surface: 158.565
 
 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.