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


PUBCHEM-ZINC05926831

 MMsINC code: MMs03447140
Type: Neutral
Formula: C14H13N5O3
SMILES:   O=C(N\N=C\C=C/c1ccccc1[N+](=O)[O-])c1n[nH]c(c1)C
InChI:   InChI=1/C14H13N5O3/c1-10-9-12(17-16-10)14(20)18-15-8-4-6-11-5-2-3-7-13(11)19(21)22/h2-9H,1H3,(H,16,17)(H,18,20)/b6-4-,15-8+

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)=117.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.29 g/mol  logS: -3.73655  SlogP: 2.05532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276588  Sterimol/B1: 3.323  Sterimol/B2: 3.44293  Sterimol/B3: 4.42272
  Sterimol/B4: 5.33445  Sterimol/L: 17.4962 
 
 Surface and Volume Properties
  Accessible surface: 551.467  Positive charged surface: 282.932  Negative charged surface: 268.535  Volume: 267.5
  Hydrophobic surface: 326.079  Hydrophilic surface: 225.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.