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


CHEMDIV-ZINC04992218

 MMsINC code: MMs00977273
Type: Neutral
Formula: C13H15N3O
SMILES:   O(C)c1ccccc1CNc1ncccc1N
InChI:   InChI=1/C13H15N3O/c1-17-12-7-3-2-5-10(12)9-16-13-11(14)6-4-8-15-13/h2-8H,9,14H2,1H3,(H,15,16)

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)=70.9311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.283 g/mol  logS: -1.77362  SlogP: 2.5509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142839  Sterimol/B1: 2.35693  Sterimol/B2: 3.40288  Sterimol/B3: 4.82531
  Sterimol/B4: 7.17173  Sterimol/L: 13.9924 
 
 Surface and Volume Properties
  Accessible surface: 474.699  Positive charged surface: 349.315  Negative charged surface: 125.384  Volume: 230.625
  Hydrophobic surface: 392.495  Hydrophilic surface: 82.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.