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


OTAVA-ZINC00945897

 MMsINC code: MMs02557231
Type: Neutral
Formula: C20H15N5O2
SMILES:   O=C/1Nc2c(cccc2)\C\1=N\NC(=O)c1n[nH]c-2c1CCc1c-2cccc1
InChI:   InChI=1/C20H15N5O2/c26-19-17(13-7-3-4-8-15(13)21-19)24-25-20(27)18-14-10-9-11-5-1-2-6-12(11)16(14)22-23-18/h1-8H,9-10H2,(H,22,23)(H,25,27)(H,21,24,26)

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)=119.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.373 g/mol  logS: -5.70437  SlogP: 2.26144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00473063  Sterimol/B1: 2.6842  Sterimol/B2: 3.13522  Sterimol/B3: 4.27101
  Sterimol/B4: 4.34399  Sterimol/L: 20.3045 
 
 Surface and Volume Properties
  Accessible surface: 606.335  Positive charged surface: 355.707  Negative charged surface: 250.629  Volume: 322
  Hydrophobic surface: 407.467  Hydrophilic surface: 198.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.