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


CHEMBRIDGE-ZINC04725024

 MMsINC code: MMs00780321
Type: Neutral
Formula: C9H18N4O2
SMILES:   O=C(NCCN1CCNCC1)C(=O)NC
InChI:   InChI=1/C9H18N4O2/c1-10-8(14)9(15)12-4-7-13-5-2-11-3-6-13/h11H,2-7H2,1H3,(H,10,14)(H,12,15)

Download   format file 
Drug Similarity  |  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)=57.7047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.269 g/mol  logS: 0.25065  SlogP: -2.2462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314492  Sterimol/B1: 3.02853  Sterimol/B2: 3.10299  Sterimol/B3: 3.64182
  Sterimol/B4: 3.86068  Sterimol/L: 15.7742 
 
 Surface and Volume Properties
  Accessible surface: 449.493  Positive charged surface: 387.183  Negative charged surface: 62.3101  Volume: 212.375
  Hydrophobic surface: 309.957  Hydrophilic surface: 139.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00780322
CHEMBRIDGE-ZINC04725024