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


PUBCHEM-ZINC00481283

 MMsINC code: MMs02690066
Type: Neutral
Formula: C12H10N4O3
SMILES:   O=C(N)c1cccnc1Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H10N4O3/c13-11(17)10-5-2-6-14-12(10)15-8-3-1-4-9(7-8)16(18)19/h1-7H,(H2,13,17)(H,14,15)

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)=73.5882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.237 g/mol  logS: -3.10067  SlogP: 1.8323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299353  Sterimol/B1: 2.11433  Sterimol/B2: 3.27283  Sterimol/B3: 3.5167
  Sterimol/B4: 5.99043  Sterimol/L: 13.6011 
 
 Surface and Volume Properties
  Accessible surface: 451.127  Positive charged surface: 240.605  Negative charged surface: 210.522  Volume: 222.625
  Hydrophobic surface: 255.555  Hydrophilic surface: 195.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.