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


ENAMINE-ZINC05445319

 MMsINC code: MMs01613934
Type: Neutral
Formula: C11H17N5O2
SMILES:   O=[N+]([O-])c1cnc(nc1N1CC(CC(C1)C)C)N
InChI:   InChI=1/C11H17N5O2/c1-7-3-8(2)6-15(5-7)10-9(16(17)18)4-13-11(12)14-10/h4,7-8H,3,5-6H2,1-2H3,(H2,12,13,14)/t7-,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)=51.6112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.29 g/mol  logS: -2.79695  SlogP: 1.4493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.309708  Sterimol/B1: 2.17632  Sterimol/B2: 4.49844  Sterimol/B3: 4.90114
  Sterimol/B4: 7.12803  Sterimol/L: 11.223 
 
 Surface and Volume Properties
  Accessible surface: 461.734  Positive charged surface: 328.193  Negative charged surface: 133.541  Volume: 233.25
  Hydrophobic surface: 247.817  Hydrophilic surface: 213.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.