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


NCID-ZINC05048409

 MMsINC code: MMs02432658
Type: Neutral
Formula: C10H12N2O2
SMILES:   O(\N=C(\C(=O)N)/C)Cc1ccccc1
InChI:   InChI=1/C10H12N2O2/c1-8(10(11)13)12-14-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,11,13)/b12-8-

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)=60.1653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.218 g/mol  logS: -2.20326  SlogP: 1.3308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945985  Sterimol/B1: 2.67395  Sterimol/B2: 3.65922  Sterimol/B3: 3.71558
  Sterimol/B4: 5.13638  Sterimol/L: 13.0851 
 
 Surface and Volume Properties
  Accessible surface: 423.829  Positive charged surface: 268.277  Negative charged surface: 155.552  Volume: 190.875
  Hydrophobic surface: 298.399  Hydrophilic surface: 125.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.