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MAYBRIDGE-ZINC00111821

 MMsINC code: MMs02133613
Type: Neutral
Formula: C19H15N3O2
SMILES:   O(C)c1ccc(cc1)-c1n[nH]cc1\C=C/1\c2c(NC\1=O)cccc2
InChI:   InChI=1/C19H15N3O2/c1-24-14-8-6-12(7-9-14)18-13(11-20-22-18)10-16-15-4-2-3-5-17(15)21-19(16)23/h2-11H,1H3,(H,20,22)(H,21,23)/b16-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.348 g/mol  logS: -4.87428  SlogP: 3.578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502811  Sterimol/B1: 2.15621  Sterimol/B2: 2.51963  Sterimol/B3: 3.74713
  Sterimol/B4: 9.40786  Sterimol/L: 14.8311 
 
 Surface and Volume Properties
  Accessible surface: 556.38  Positive charged surface: 345.945  Negative charged surface: 210.435  Volume: 299.375
  Hydrophobic surface: 405.789  Hydrophilic surface: 150.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.