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


NCID-ZINC01654861

 MMsINC code: MMs02293528
Type: Ionized
Formula: C8H18N3O2+
SMILES:   O=C([O-])C[NH+]1CCNCC[NH2+]CC1
InChI:   InChI=1/C8H17N3O2/c12-8(13)7-11-5-3-9-1-2-10-4-6-11/h9-10H,1-7H2,(H,12,13)/p+1

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)=42.8201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.251 g/mol  logS: 0.62134  SlogP: -5.2122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.481148  Sterimol/B1: 3.20478  Sterimol/B2: 4.22406  Sterimol/B3: 4.31205
  Sterimol/B4: 4.44669  Sterimol/L: 9.48786 
 
 Surface and Volume Properties
  Accessible surface: 363.692  Positive charged surface: 316.424  Negative charged surface: 47.268  Volume: 188
  Hydrophobic surface: 223.59  Hydrophilic surface: 140.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 2
  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02293527
NCID-ZINC01654861