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


CHEMBRIDGE-ZINC04951378

 MMsINC code: MMs00813816
Type: Neutral
Formula: C11H16N4O3
SMILES:   O=C1NC(=NC(C)=C1[N+](=O)[O-])N1CCC(CC1)C
InChI:   InChI=1/C11H16N4O3/c1-7-3-5-14(6-4-7)11-12-8(2)9(15(17)18)10(16)13-11/h7H,3-6H2,1-2H3,(H,12,13,16)

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)=27.1987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.274 g/mol  logS: -2.80362  SlogP: 0.7123  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0593886  Sterimol/B1: 2.27394  Sterimol/B2: 3.32951  Sterimol/B3: 3.35607
  Sterimol/B4: 6.44853  Sterimol/L: 14.0746 
 
 Surface and Volume Properties
  Accessible surface: 449.659  Positive charged surface: 300.156  Negative charged surface: 149.503  Volume: 227
  Hydrophobic surface: 266.736  Hydrophilic surface: 182.923
 
 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.