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


PUBCHEM-ZINC00124651

 MMsINC code: MMs02634113
Type: Neutral
Formula: C14H15ClN4O2
SMILES:   Clc1cc(ccc1O)\C=N\NC(=O)Cn1nc(cc1C)C
InChI:   InChI=1/C14H15ClN4O2/c1-9-5-10(2)19(18-9)8-14(21)17-16-7-11-3-4-13(20)12(15)6-11/h3-7,20H,8H2,1-2H3,(H,17,21)/b16-7+

Download   format file 
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)=74.4668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.753 g/mol  logS: -2.89376  SlogP: 2.27564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627503  Sterimol/B1: 2.24736  Sterimol/B2: 3.26164  Sterimol/B3: 5.18882
  Sterimol/B4: 5.7581  Sterimol/L: 17.414 
 
 Surface and Volume Properties
  Accessible surface: 570.06  Positive charged surface: 325.427  Negative charged surface: 244.634  Volume: 279
  Hydrophobic surface: 428.485  Hydrophilic surface: 141.575
 
 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


MMs02634114
PUBCHEM-ZINC00124651