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CHEMBRIDGE-ZINC03947176

 MMsINC code: MMs00757786
Type: Neutral
Formula: C13H13N3O3
SMILES:   O=C1NC(=NC(=C1)C)Nc1ccc(cc1)C(OC)=O
InChI:   InChI=1/C13H13N3O3/c1-8-7-11(17)16-13(14-8)15-10-5-3-9(4-6-10)12(18)19-2/h3-7H,1-2H3,(H2,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.265 g/mol  logS: -3.01957  SlogP: 1.2747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258857  Sterimol/B1: 1.99616  Sterimol/B2: 2.05772  Sterimol/B3: 3.36343
  Sterimol/B4: 6.92516  Sterimol/L: 16.0103 
 
 Surface and Volume Properties
  Accessible surface: 486.155  Positive charged surface: 320.594  Negative charged surface: 165.561  Volume: 239.5
  Hydrophobic surface: 336.892  Hydrophilic surface: 149.263
 
 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.