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


PUBCHEM-ZINC00610868

 MMsINC code: MMs02712530
Type: Neutral
Formula: C13H14N6O4
SMILES:   O=C(N)c1n(ncc1NC(=O)Nc1cc([N+](=O)[O-])ccc1)CC
InChI:   InChI=1/C13H14N6O4/c1-2-18-11(12(14)20)10(7-15-18)17-13(21)16-8-4-3-5-9(6-8)19(22)23/h3-7H,2H2,1H3,(H2,14,20)(H2,16,17,21)

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)=52.4675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.293 g/mol  logS: -3.10458  SlogP: 1.8205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481408  Sterimol/B1: 2.1454  Sterimol/B2: 3.70733  Sterimol/B3: 4.8933
  Sterimol/B4: 5.21216  Sterimol/L: 16.3556 
 
 Surface and Volume Properties
  Accessible surface: 548.974  Positive charged surface: 319.478  Negative charged surface: 229.496  Volume: 272.125
  Hydrophobic surface: 279.146  Hydrophilic surface: 269.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.