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PEAKDALE-ZINC01495663

MMsINC code: MMs02609533

Type: Neutral
Formula: C16H16N4O3
SMILES:   O(c1ccccc1-c1nn(cc1)C)c1nc(OC)cc(OC)n1
InChI:   InChI=1/C16H16N4O3/c1-20-9-8-12(19-20)11-6-4-5-7-13(11)23-16-17-14(21-2)10-15(18-16)22-3/h4-10H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=50.6182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.329 g/mol  logS: -4.1207  SlogP: 3.0458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266881  Sterimol/B1: 2.68791  Sterimol/B2: 4.33161  Sterimol/B3: 4.41952
  Sterimol/B4: 8.01565  Sterimol/L: 13.8844 
 
 Surface and Volume Properties
  Accessible surface: 538.687  Positive charged surface: 387.665  Negative charged surface: 151.023  Volume: 296.625
  Hydrophobic surface: 459.338  Hydrophilic surface: 79.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.