logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC06160929

 MMsINC code: MMs03572209
Type: Neutral
Formula: C19H18N4O2
SMILES:   Oc1ccc(cc1)\C=N\NC(=O)c1[nH]nc(c1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C19H18N4O2/c1-12-3-6-15(9-13(12)2)17-10-18(22-21-17)19(25)23-20-11-14-4-7-16(24)8-5-14/h3-11,24H,1-2H3,(H,21,22)(H,23,25)/b20-11+

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=93.3364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.379 g/mol  logS: -5.10818  SlogP: 3.16304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00255494  Sterimol/B1: 2.27511  Sterimol/B2: 2.51084  Sterimol/B3: 3.18937
  Sterimol/B4: 5.09909  Sterimol/L: 21.6431 
 
 Surface and Volume Properties
  Accessible surface: 635.195  Positive charged surface: 365.564  Negative charged surface: 269.631  Volume: 325.25
  Hydrophobic surface: 437.366  Hydrophilic surface: 197.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.