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


PUBCHEM-ZINC00434266

 MMsINC code: MMs02683056
Type: Neutral
Formula: C18H15N3O2
SMILES:   OC(=O)c1ccc(Nc2nc(nc(c2)C)-c2ccccc2)cc1
InChI:   InChI=1/C18H15N3O2/c1-12-11-16(20-15-9-7-14(8-10-15)18(22)23)21-17(19-12)13-5-3-2-4-6-13/h2-11H,1H3,(H,22,23)(H,19,20,21)

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)=65.1509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.337 g/mol  logS: -5.18777  SlogP: 3.89382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283572  Sterimol/B1: 2.39991  Sterimol/B2: 2.62051  Sterimol/B3: 2.97446
  Sterimol/B4: 9.6434  Sterimol/L: 14.5307 
 
 Surface and Volume Properties
  Accessible surface: 554.606  Positive charged surface: 315.101  Negative charged surface: 233.665  Volume: 292
  Hydrophobic surface: 416.138  Hydrophilic surface: 138.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02683057
PUBCHEM-ZINC00434266