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


PUBCHEM-ZINC05757156

 MMsINC code: MMs03372379
Type: Ionized
Formula: C19H17N4O3-
SMILES:   O1CCN(CC1)c1ccc(Nc2ncnc3c2ccc(c3)C(=O)[O-])cc1
InChI:   InChI=1/C19H18N4O3/c24-19(25)13-1-6-16-17(11-13)20-12-21-18(16)22-14-2-4-15(5-3-14)23-7-9-26-10-8-23/h1-6,11-12H,7-10H2,(H,24,25)(H,20,21,22)/p-1

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)=94.8879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.37 g/mol  logS: -4.51474  SlogP: 1.5735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385616  Sterimol/B1: 3.26452  Sterimol/B2: 3.66027  Sterimol/B3: 4.36709
  Sterimol/B4: 4.65198  Sterimol/L: 19.1501 
 
 Surface and Volume Properties
  Accessible surface: 594.97  Positive charged surface: 379.486  Negative charged surface: 210.381  Volume: 324.625
  Hydrophobic surface: 402.623  Hydrophilic surface: 192.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs03372378
PUBCHEM-ZINC05757156