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IBS-ZINC05343495

 MMsINC code: MMs01940642
Type: Neutral
Formula: C19H16N4O3
SMILES:   o1c(ccc1N1CCOCC1)\C=C(\C#N)/C=1NC(=O)c2c(N=1)cccc2
InChI:   InChI=1/C19H16N4O3/c20-12-13(18-21-16-4-2-1-3-15(16)19(24)22-18)11-14-5-6-17(26-14)23-7-9-25-10-8-23/h1-6,11H,7-10H2,(H,21,22,24)/b13-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.362 g/mol  logS: -5.13385  SlogP: 2.49678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127223  Sterimol/B1: 2.98536  Sterimol/B2: 3.02357  Sterimol/B3: 4.93902
  Sterimol/B4: 4.96998  Sterimol/L: 18.489 
 
 Surface and Volume Properties
  Accessible surface: 586.833  Positive charged surface: 375.943  Negative charged surface: 210.89  Volume: 322
  Hydrophobic surface: 435.818  Hydrophilic surface: 151.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.