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


CHEMDIV-ZINC06799488

 MMsINC code: MMs01027936
Type: Neutral
Formula: C11H14N4O2
SMILES:   O=C1N(N=Cn2c1ccc2)CC(=O)NCCC
InChI:   InChI=1/C11H14N4O2/c1-2-5-12-10(16)7-15-11(17)9-4-3-6-14(9)8-13-15/h3-4,6,8H,2,5,7H2,1H3,(H,12,16)

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)=47.1127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.259 g/mol  logS: -1.25584  SlogP: 0.2615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614744  Sterimol/B1: 2.33111  Sterimol/B2: 3.61649  Sterimol/B3: 4.51637
  Sterimol/B4: 4.52226  Sterimol/L: 16.0889 
 
 Surface and Volume Properties
  Accessible surface: 465.407  Positive charged surface: 306.227  Negative charged surface: 159.18  Volume: 223.75
  Hydrophobic surface: 289.192  Hydrophilic surface: 176.215
 
 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.