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


PUBCHEM-ZINC03333089

 MMsINC code: MMs03011885
Type: Neutral
Formula: C18H15N3O2
SMILES:   OC(=O)c1cc2nc3c4cc(ccc4n(c3nc2cc1)C)CC
InChI:   InChI=1/C18H15N3O2/c1-3-10-4-7-15-12(8-10)16-17(21(15)2)20-13-6-5-11(18(22)23)9-14(13)19-16/h4-9H,3H2,1-2H3,(H,22,23)

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)=77.4136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.337 g/mol  logS: -5.35163  SlogP: 3.89447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175745  Sterimol/B1: 2.04668  Sterimol/B2: 2.53557  Sterimol/B3: 3.43448
  Sterimol/B4: 8.02339  Sterimol/L: 16.2256 
 
 Surface and Volume Properties
  Accessible surface: 545.141  Positive charged surface: 343.989  Negative charged surface: 195.128  Volume: 288.75
  Hydrophobic surface: 382.869  Hydrophilic surface: 162.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03011886
PUBCHEM-ZINC03333089