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


NCID-ZINC00842417

 MMsINC code: MMs02217928
Type: Neutral
Formula: C12H10N2O2
SMILES:   OC(=O)C1N=Cc2[nH]c3c(c2C1)cccc3
InChI:   InChI=1/C12H10N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,6,10,14H,5H2,(H,15,16)/t10-/m1/s1

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)=52.8148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.224 g/mol  logS: -2.10829  SlogP: 1.59607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261848  Sterimol/B1: 2.45679  Sterimol/B2: 2.77955  Sterimol/B3: 3.01789
  Sterimol/B4: 6.44243  Sterimol/L: 12.9855 
 
 Surface and Volume Properties
  Accessible surface: 408.454  Positive charged surface: 245.895  Negative charged surface: 156.995  Volume: 197.75
  Hydrophobic surface: 245.102  Hydrophilic surface: 163.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02217929
NCID-ZINC00842417