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


NCID-ZINC05373895

MMsINC code: MMs02456851

Type: Neutral
Formula: C19H18N5O2+
SMILES:   O=C1N(C)C(=O)N(c2nc(-[n+]3ccc(cc3)Cc3ccccc3)[nH]c12)C
InChI:   InChI=1/C19H17N5O2/c1-22-16-15(17(25)23(2)19(22)26)20-18(21-16)24-10-8-14(9-11-24)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3/p+1

Download   format file 
Drug Similarity  |  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)=37.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.386 g/mol  logS: -3.94778  SlogP: 1.91897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572533  Sterimol/B1: 1.969  Sterimol/B2: 3.8707  Sterimol/B3: 4.26414
  Sterimol/B4: 7.17329  Sterimol/L: 17.663 
 
 Surface and Volume Properties
  Accessible surface: 592.688  Positive charged surface: 424.466  Negative charged surface: 168.222  Volume: 326.25
  Hydrophobic surface: 436.363  Hydrophilic surface: 156.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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.