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


PUBCHEM-ZINC04650116

 MMsINC code: MMs03146177
Type: Neutral
Formula: C19H17ClN4O3
SMILES:   Clc1ccc(N2C(=O)C(/C(=N/Cc3cccnc3)/CC)C(=O)NC2=O)cc1
InChI:   InChI=1/C19H17ClN4O3/c1-2-15(22-11-12-4-3-9-21-10-12)16-17(25)23-19(27)24(18(16)26)14-7-5-13(20)6-8-14/h3-10,16H,2,11H2,1H3,(H,23,25,27)/b22-15+/t16-/m0/s1

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)=74.1542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.823 g/mol  logS: -3.88144  SlogP: 3.2516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107398  Sterimol/B1: 2.71975  Sterimol/B2: 2.82868  Sterimol/B3: 4.18456
  Sterimol/B4: 9.3134  Sterimol/L: 14.2452 
 
 Surface and Volume Properties
  Accessible surface: 601.842  Positive charged surface: 332.952  Negative charged surface: 268.89  Volume: 342.5
  Hydrophobic surface: 443.524  Hydrophilic surface: 158.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03146178
PUBCHEM-ZINC04650116