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


PUBCHEM-ZINC01857567

 MMsINC code: MMs02828372
Type: Neutral
Formula: C11H9N3O2
SMILES:   O=C1NC(=O)Nc2n(c3c(c12)cccc3)C
InChI:   InChI=1/C11H9N3O2/c1-14-7-5-3-2-4-6(7)8-9(14)12-11(16)13-10(8)15/h2-5H,1H3,(H2,12,13,15,16)

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)=7.44498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.212 g/mol  logS: -2.43307  SlogP: 1.8128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103412  Sterimol/B1: 1.969  Sterimol/B2: 2.10391  Sterimol/B3: 2.51298
  Sterimol/B4: 7.52445  Sterimol/L: 12.274 
 
 Surface and Volume Properties
  Accessible surface: 386.577  Positive charged surface: 219.148  Negative charged surface: 161.869  Volume: 190.125
  Hydrophobic surface: 242.331  Hydrophilic surface: 144.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.