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ASINEX-ZINC04318405

 MMsINC code: MMs00325517
Type: Neutral
Formula: C18H14N2O3
SMILES:   O1c2cc(ccc2OC1)\C=C\C1=Nc2c(N(C)C1=O)cccc2
InChI:   InChI=1/C18H14N2O3/c1-20-15-5-3-2-4-13(15)19-14(18(20)21)8-6-12-7-9-16-17(10-12)23-11-22-16/h2-10H,11H2,1H3/b8-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.321 g/mol  logS: -4.31428  SlogP: 3.1776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00503327  Sterimol/B1: 2.31231  Sterimol/B2: 2.35806  Sterimol/B3: 2.72065
  Sterimol/B4: 7.56754  Sterimol/L: 17.6287 
 
 Surface and Volume Properties
  Accessible surface: 537.143  Positive charged surface: 333.37  Negative charged surface: 203.773  Volume: 285.75
  Hydrophobic surface: 433.622  Hydrophilic surface: 103.521
 
 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.