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


PUBCHEM-ZINC00109124

 MMsINC code: MMs02633125
Type: Neutral
Formula: C14H13N5O3
SMILES:   O=C(N\N=C\c1cc([N+](=O)[O-])ccc1)c1n[nH]c2c1CCC2
InChI:   InChI=1/C14H13N5O3/c20-14(13-11-5-2-6-12(11)16-17-13)18-15-8-9-3-1-4-10(7-9)19(21)22/h1,3-4,7-8H,2,5-6H2,(H,16,17)(H,18,20)/b15-8+

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)=115.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.29 g/mol  logS: -3.49093  SlogP: 1.57044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00653825  Sterimol/B1: 2.56262  Sterimol/B2: 2.57018  Sterimol/B3: 2.90643
  Sterimol/B4: 6.23073  Sterimol/L: 18.3273 
 
 Surface and Volume Properties
  Accessible surface: 535.719  Positive charged surface: 316.107  Negative charged surface: 219.612  Volume: 261.75
  Hydrophobic surface: 304.445  Hydrophilic surface: 231.274
 
 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.