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


MAYBRIDGE-ZINC00081368

 MMsINC code: MMs02128923
Type: Neutral
Formula: C15H12N4O3
SMILES:   O=C(NN)c1[nH]c2c(cc([N+](=O)[O-])cc2)c1-c1ccccc1
InChI:   InChI=1/C15H12N4O3/c16-18-15(20)14-13(9-4-2-1-3-5-9)11-8-10(19(21)22)6-7-12(11)17-14/h1-8,17H,16H2,(H,18,20)

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)=95.3129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.286 g/mol  logS: -5.27636  SlogP: 2.3466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731955  Sterimol/B1: 2.43587  Sterimol/B2: 3.40617  Sterimol/B3: 3.41427
  Sterimol/B4: 9.08851  Sterimol/L: 13.7425 
 
 Surface and Volume Properties
  Accessible surface: 509.424  Positive charged surface: 251.712  Negative charged surface: 253.027  Volume: 261.75
  Hydrophobic surface: 287.98  Hydrophilic surface: 221.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.