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


MAYBRIDGE-ZINC00165383

 MMsINC code: MMs02144986
Type: Neutral
Formula: C14H15N3O
SMILES:   O=C(Nc1n(nc(c1)C1CC1)-c1ccccc1)C
InChI:   InChI=1/C14H15N3O/c1-10(18)15-14-9-13(11-7-8-11)16-17(14)12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,18)

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)=85.0051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.294 g/mol  logS: -2.67439  SlogP: 2.7081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604891  Sterimol/B1: 2.33392  Sterimol/B2: 2.52712  Sterimol/B3: 3.58806
  Sterimol/B4: 9.10692  Sterimol/L: 13.7102 
 
 Surface and Volume Properties
  Accessible surface: 484.247  Positive charged surface: 269.9  Negative charged surface: 214.347  Volume: 242.25
  Hydrophobic surface: 388.175  Hydrophilic surface: 96.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.