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PUBCHEM-ZINC03704662

 MMsINC code: MMs03050685
Type: Neutral
Formula: C15H14N2O3
SMILES:   o1nc(cc1N)-c1c2c(cccc2)c(OC)cc1OC
InChI:   InChI=1/C15H14N2O3/c1-18-12-8-13(19-2)15(11-7-14(16)20-17-11)10-6-4-3-5-9(10)12/h3-8H,16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.288 g/mol  logS: -4.43719  SlogP: 3.0942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308748  Sterimol/B1: 2.55148  Sterimol/B2: 3.19179  Sterimol/B3: 4.20879
  Sterimol/B4: 7.72061  Sterimol/L: 14.2164 
 
 Surface and Volume Properties
  Accessible surface: 484.59  Positive charged surface: 337.658  Negative charged surface: 135.86  Volume: 251.875
  Hydrophobic surface: 375.002  Hydrophilic surface: 109.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.