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


NCID-ZINC01633570

 MMsINC code: MMs02277789
Type: Neutral
Formula: C13H13N5O
SMILES:   O=C1N(C)C(=N)c2c(n(nc2)-c2ccccc2)N1C
InChI:   InChI=1/C13H13N5O/c1-16-11(14)10-8-15-18(9-6-4-3-5-7-9)12(10)17(2)13(16)19/h3-8,14H,1-2H3/b14-11+

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)=78.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.281 g/mol  logS: -2.39185  SlogP: 1.69927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510651  Sterimol/B1: 2.93666  Sterimol/B2: 2.95911  Sterimol/B3: 4.18679
  Sterimol/B4: 5.10559  Sterimol/L: 13.6188 
 
 Surface and Volume Properties
  Accessible surface: 444.636  Positive charged surface: 297.112  Negative charged surface: 147.524  Volume: 236
  Hydrophobic surface: 344.562  Hydrophilic surface: 100.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.