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


PUBCHEM-ZINC05160209

 MMsINC code: MMs03215929
Type: Neutral
Formula: C12H15N5O4
SMILES:   o1nc2c(n1)c([N+](=O)[O-])ccc2NCCCCNC(=O)C
InChI:   InChI=1/C12H15N5O4/c1-8(18)13-6-2-3-7-14-9-4-5-10(17(19)20)12-11(9)15-21-16-12/h4-5,14H,2-3,6-7H2,1H3,(H,13,18)

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)=87.5331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.283 g/mol  logS: -3.00969  SlogP: 1.4592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106131  Sterimol/B1: 2.37971  Sterimol/B2: 2.51248  Sterimol/B3: 3.65796
  Sterimol/B4: 5.22747  Sterimol/L: 18.9085 
 
 Surface and Volume Properties
  Accessible surface: 529.286  Positive charged surface: 311.574  Negative charged surface: 217.712  Volume: 253.25
  Hydrophobic surface: 284.218  Hydrophilic surface: 245.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.