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


NCID-ZINC04722219

 MMsINC code: MMs02397497
Type: Neutral
Formula: C15H22N4O5
SMILES:   O1C(CN(\N=C/c2oc([N+](=O)[O-])cc2)C1=O)CN(CCC)CCC
InChI:   InChI=1/C15H22N4O5/c1-3-7-17(8-4-2)10-13-11-18(15(20)24-13)16-9-12-5-6-14(23-12)19(21)22/h5-6,9,13H,3-4,7-8,10-11H2,1-2H3/b16-9-/t13-/m0/s1

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)=118.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.364 g/mol  logS: -3.69883  SlogP: 2.4645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810635  Sterimol/B1: 2.32954  Sterimol/B2: 2.43851  Sterimol/B3: 4.66979
  Sterimol/B4: 8.297  Sterimol/L: 15.1346 
 
 Surface and Volume Properties
  Accessible surface: 589.231  Positive charged surface: 373.167  Negative charged surface: 216.064  Volume: 314.625
  Hydrophobic surface: 376.671  Hydrophilic surface: 212.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02397498
NCID-ZINC04722219