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


NCID-ZINC05842628

 MMsINC code: MMs02505978
Type: Neutral
Formula: C9H14N2O
SMILES:   O=C1NC(C#C)C1N(CC)CC
InChI:   InChI=1/C9H14N2O/c1-4-7-8(9(12)10-7)11(5-2)6-3/h1,7-8H,5-6H2,2-3H3,(H,10,12)/t7-,8-/m1/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)=38.0638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.224 g/mol  logS: -1.38291  SlogP: -0.171592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202705  Sterimol/B1: 2.41886  Sterimol/B2: 3.40966  Sterimol/B3: 3.47279
  Sterimol/B4: 6.66254  Sterimol/L: 11.1094 
 
 Surface and Volume Properties
  Accessible surface: 383.195  Positive charged surface: 214.66  Negative charged surface: 151.435  Volume: 177.125
  Hydrophobic surface: 250.491  Hydrophilic surface: 132.704
 
 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


MMs02505979
NCID-ZINC05842628