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


NCID-ZINC01710256

 MMsINC code: MMs02337428
Type: Neutral
Formula: C9H16N2O
SMILES:   O=C(N)C(C(CC(C)C)C)C#N
InChI:   InChI=1/C9H16N2O/c1-6(2)4-7(3)8(5-10)9(11)12/h6-8H,4H2,1-3H3,(H2,11,12)/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)=28.6117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.24 g/mol  logS: -2.90626  SlogP: 1.29368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186939  Sterimol/B1: 2.03819  Sterimol/B2: 3.71394  Sterimol/B3: 4.50998
  Sterimol/B4: 4.8149  Sterimol/L: 11.0178 
 
 Surface and Volume Properties
  Accessible surface: 377.282  Positive charged surface: 244.78  Negative charged surface: 132.502  Volume: 181.125
  Hydrophobic surface: 171.697  Hydrophilic surface: 205.585
 
 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.