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


NCID-ZINC01699774

 MMsINC code: MMs02329743
Type: Neutral
Formula: C12H14N4O3
SMILES:   O=C(n1ncc2c1cc([N+](=O)[O-])cc2)NCCCC
InChI:   InChI=1/C12H14N4O3/c1-2-3-6-13-12(17)15-11-7-10(16(18)19)5-4-9(11)8-14-15/h4-5,7-8H,2-3,6H2,1H3,(H,13,17)

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)=72.8817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.269 g/mol  logS: -3.62457  SlogP: 2.3023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113354  Sterimol/B1: 2.37513  Sterimol/B2: 2.37625  Sterimol/B3: 5.05824
  Sterimol/B4: 5.18507  Sterimol/L: 16.657 
 
 Surface and Volume Properties
  Accessible surface: 493.919  Positive charged surface: 289.947  Negative charged surface: 198.559  Volume: 240.125
  Hydrophobic surface: 329.043  Hydrophilic surface: 164.876
 
 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.