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


AURORAFEINCHEMIE-ZINC02550773

 MMsINC code: MMs00453911
Type: Neutral
Formula: C7H10N2O
SMILES:   O=C1N(C)C(=CC(N)=C1)C
InChI:   InChI=1/C7H10N2O/c1-5-3-6(8)4-7(10)9(5)2/h3-4H,8H2,1-2H3

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)=22.7835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.17 g/mol  logS: -0.64742  SlogP: 0.2048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359514  Sterimol/B1: 2.37416  Sterimol/B2: 2.46948  Sterimol/B3: 2.50603
  Sterimol/B4: 6.2653  Sterimol/L: 9.46419 
 
 Surface and Volume Properties
  Accessible surface: 313.757  Positive charged surface: 212.055  Negative charged surface: 101.701  Volume: 139.25
  Hydrophobic surface: 213.509  Hydrophilic surface: 100.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.