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


OTAVA-ZINC05607775

 MMsINC code: MMs02604568
Type: Neutral
Formula: C15H11N3O2
SMILES:   O1c2c(c(cc(c2)C)C)C(=O)c2cc(C#N)c(nc12)N
InChI:   InChI=1/C15H11N3O2/c1-7-3-8(2)12-11(4-7)20-15-10(13(12)19)5-9(6-16)14(17)18-15/h3-5H,1-2H3,(H2,17,18)

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)=68.6294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.272 g/mol  logS: -4.39067  SlogP: 2.48902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123302  Sterimol/B1: 2.40902  Sterimol/B2: 2.53473  Sterimol/B3: 2.60559
  Sterimol/B4: 6.42452  Sterimol/L: 15.0301 
 
 Surface and Volume Properties
  Accessible surface: 472.451  Positive charged surface: 278.223  Negative charged surface: 194.228  Volume: 243.625
  Hydrophobic surface: 277.179  Hydrophilic surface: 195.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.