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CHEMBRIDGE-ZINC00035627

 MMsINC code: MMs00583950
Type: Neutral
Formula: C13H13N3O3
SMILES:   O(C)c1cc(OC)ccc1NC(=O)c1nccnc1
InChI:   InChI=1/C13H13N3O3/c1-18-9-3-4-10(12(7-9)19-2)16-13(17)11-8-14-5-6-15-11/h3-8H,1-2H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.265 g/mol  logS: -1.09227  SlogP: 1.7461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171004  Sterimol/B1: 2.1914  Sterimol/B2: 2.45311  Sterimol/B3: 2.77514
  Sterimol/B4: 7.75572  Sterimol/L: 16.03 
 
 Surface and Volume Properties
  Accessible surface: 492.286  Positive charged surface: 396.291  Negative charged surface: 95.9955  Volume: 239.375
  Hydrophobic surface: 402.12  Hydrophilic surface: 90.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.