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MAYBRIDGE-ZINC00158332

 MMsINC code: MMs02143558
Type: Neutral
Formula: C20H17N3O3
SMILES:   o1c(nnc1Cc1cc(OC)ccc1)-c1c(noc1C)-c1ccccc1
InChI:   InChI=1/C20H17N3O3/c1-13-18(19(23-26-13)15-8-4-3-5-9-15)20-22-21-17(25-20)12-14-7-6-10-16(11-14)24-2/h3-11H,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.374 g/mol  logS: -6.39196  SlogP: 4.29939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747271  Sterimol/B1: 2.43213  Sterimol/B2: 2.92041  Sterimol/B3: 5.05464
  Sterimol/B4: 9.61146  Sterimol/L: 16.6941 
 
 Surface and Volume Properties
  Accessible surface: 604.522  Positive charged surface: 358.739  Negative charged surface: 245.783  Volume: 328.625
  Hydrophobic surface: 526.664  Hydrophilic surface: 77.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.