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


MAYBRIDGE-ZINC04324841

 MMsINC code: MMs02166942
Type: Neutral
Formula: C9H18N4O2
SMILES:   O=C1NCCN1CCNC(=O)NCCC
InChI:   InChI=1/C9H18N4O2/c1-2-3-10-8(14)11-4-6-13-7-5-12-9(13)15/h2-7H2,1H3,(H,12,15)(H2,10,11,14)

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)=-24.3141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.269 g/mol  logS: -0.18995  SlogP: -0.2792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0448678  Sterimol/B1: 2.89276  Sterimol/B2: 3.09763  Sterimol/B3: 3.60122
  Sterimol/B4: 3.81412  Sterimol/L: 16.5553 
 
 Surface and Volume Properties
  Accessible surface: 470.015  Positive charged surface: 380.422  Negative charged surface: 89.5927  Volume: 212.625
  Hydrophobic surface: 298.347  Hydrophilic surface: 171.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.