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


APOLLO-ZINC04286742

 MMsINC code: MMs00058390
Type: Neutral
Formula: C17H16ClN5O2
SMILES:   Clc1c2c(ncc1C(O\N=C(\N)/c1ccc(cc1)C)=O)n(nc2C)C
InChI:   InChI=1/C17H16ClN5O2/c1-9-4-6-11(7-5-9)15(19)22-25-17(24)12-8-20-16-13(14(12)18)10(2)21-23(16)3/h4-8H,1-3H3,(H2,19,22)

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)=118.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.801 g/mol  logS: -5.60548  SlogP: 3.07504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.004311  Sterimol/B1: 2.51268  Sterimol/B2: 2.51573  Sterimol/B3: 3.86366
  Sterimol/B4: 5.33606  Sterimol/L: 19.2203 
 
 Surface and Volume Properties
  Accessible surface: 608.438  Positive charged surface: 379.927  Negative charged surface: 222.883  Volume: 322.125
  Hydrophobic surface: 488.124  Hydrophilic surface: 120.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.