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


CHEMBRIDGE-ZINC04010556

 MMsINC code: MMs00758869
Type: Neutral
Formula: C12H14N4O3
SMILES:   o1nc2c(n1)ccc(N1CC(CCC1)C)c2[N+](=O)[O-]
InChI:   InChI=1/C12H14N4O3/c1-8-3-2-6-15(7-8)10-5-4-9-11(14-19-13-9)12(10)16(17)18/h4-5,8H,2-3,6-7H2,1H3/t8-/m0/s1

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)=134.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.269 g/mol  logS: -3.51309  SlogP: 2.3673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198757  Sterimol/B1: 2.57446  Sterimol/B2: 3.12577  Sterimol/B3: 5.40122
  Sterimol/B4: 5.92411  Sterimol/L: 13.0359 
 
 Surface and Volume Properties
  Accessible surface: 445.224  Positive charged surface: 255.698  Negative charged surface: 189.526  Volume: 231
  Hydrophobic surface: 248.189  Hydrophilic surface: 197.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.