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NCID-ZINC01586972

 MMsINC code: MMs02242910
Type: Neutral
Formula: C19H17N3O5
SMILES:   O1c2cc(C(Nc3ncccn3)c3cccc(OC)c3O)c(O)cc2OC1
InChI:   InChI=1/C19H17N3O5/c1-25-14-5-2-4-11(18(14)24)17(22-19-20-6-3-7-21-19)12-8-15-16(9-13(12)23)27-10-26-15/h2-9,17,23-24H,10H2,1H3,(H,20,21,22)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.361 g/mol  logS: -3.50332  SlogP: 2.9221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230891  Sterimol/B1: 2.25688  Sterimol/B2: 4.60016  Sterimol/B3: 4.7507
  Sterimol/B4: 11.4172  Sterimol/L: 14.3247 
 
 Surface and Volume Properties
  Accessible surface: 598.61  Positive charged surface: 441.291  Negative charged surface: 157.319  Volume: 326.5
  Hydrophobic surface: 444.429  Hydrophilic surface: 154.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.