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


NCID-ZINC01767198

 MMsINC code: MMs02370089
Type: Neutral
Formula: C14H15N3O
SMILES:   O(C)c1ccc(cc1)-c1nc(ncc1\C=C\C)N
InChI:   InChI=1/C14H15N3O/c1-3-4-11-9-16-14(15)17-13(11)10-5-7-12(18-2)8-6-10/h3-9H,1-2H3,(H2,15,16,17)/b4-3+

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)=54.5485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.294 g/mol  logS: -4.16956  SlogP: 2.7675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380135  Sterimol/B1: 2.01615  Sterimol/B2: 2.48857  Sterimol/B3: 3.30019
  Sterimol/B4: 9.72827  Sterimol/L: 13.4315 
 
 Surface and Volume Properties
  Accessible surface: 481.282  Positive charged surface: 340.533  Negative charged surface: 137.319  Volume: 245
  Hydrophobic surface: 346.439  Hydrophilic surface: 134.843
 
 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


MMs02370090
NCID-ZINC01767198