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


PUBCHEM-ZINC00883688

 MMsINC code: MMs02741221
Type: Neutral
Formula: C19H17N7O3
SMILES:   O1CCOc2c1cc(NC(=O)Cn1nc(nn1)-c1cc3[nH]c(nc3cc1)C)cc2
InChI:   InChI=1/C19H17N7O3/c1-11-20-14-4-2-12(8-15(14)21-11)19-23-25-26(24-19)10-18(27)22-13-3-5-16-17(9-13)29-7-6-28-16/h2-5,8-9H,6-7,10H2,1H3,(H,20,21)(H,22,27)

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)=97.1096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.391 g/mol  logS: -4.57315  SlogP: 2.20112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308791  Sterimol/B1: 2.63694  Sterimol/B2: 3.03585  Sterimol/B3: 4.82348
  Sterimol/B4: 6.53751  Sterimol/L: 22.4143 
 
 Surface and Volume Properties
  Accessible surface: 675.25  Positive charged surface: 434.094  Negative charged surface: 241.156  Volume: 345.875
  Hydrophobic surface: 500.166  Hydrophilic surface: 175.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.