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


PUBCHEM-ZINC02014484

MMsINC code: MMs02851131

Type: Neutral
Formula: C11H15N5O4
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)CN1CCNCC1
InChI:   InChI=1/C11H15N5O4/c17-10(8-15-5-3-12-4-6-15)14-13-7-9-1-2-11(20-9)16(18)19/h1-2,7,12H,3-6,8H2,(H,14,17)/b13-7+

Download   format file 
Drug Similarity  |  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)=123.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.272 g/mol  logS: -2.43698  SlogP: -0.4569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233136  Sterimol/B1: 2.60738  Sterimol/B2: 3.02099  Sterimol/B3: 3.38107
  Sterimol/B4: 6.33333  Sterimol/L: 17.1496 
 
 Surface and Volume Properties
  Accessible surface: 526.905  Positive charged surface: 348.28  Negative charged surface: 178.624  Volume: 245.75
  Hydrophobic surface: 299.854  Hydrophilic surface: 227.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02851132
PUBCHEM-ZINC02014484