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


NCID-ZINC01734973

 MMsINC code: MMs02357136
Type: Neutral
Formula: C8H10N2O2
SMILES:   OC(=O)c1ccc(nc1)N(C)C
InChI:   InChI=1/C8H10N2O2/c1-10(2)7-4-3-6(5-9-7)8(11)12/h3-5H,1-2H3,(H,11,12)

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)=29.4203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.18 g/mol  logS: -0.33481  SlogP: 0.8458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197016  Sterimol/B1: 2.21343  Sterimol/B2: 2.53446  Sterimol/B3: 2.69087
  Sterimol/B4: 4.60819  Sterimol/L: 11.7996 
 
 Surface and Volume Properties
  Accessible surface: 354.817  Positive charged surface: 274.428  Negative charged surface: 80.3893  Volume: 161
  Hydrophobic surface: 245.036  Hydrophilic surface: 109.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02357137
NCID-ZINC01734973