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


CHEMDIV-ZINC06799654

 MMsINC code: MMs01028123
Type: Neutral
Formula: C18H19ClN4O2
SMILES:   Clc1ccc(cc1)CCNC(=O)CN1N=C(n2c(ccc2)C1=O)CC
InChI:   InChI=1/C18H19ClN4O2/c1-2-16-21-23(18(25)15-4-3-11-22(15)16)12-17(24)20-10-9-13-5-7-14(19)8-6-13/h3-8,11H,2,9-10,12H2,1H3,(H,20,24)

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)=80.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.829 g/mol  logS: -3.60337  SlogP: 2.52777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660991  Sterimol/B1: 2.41944  Sterimol/B2: 3.92216  Sterimol/B3: 4.55936
  Sterimol/B4: 8.43042  Sterimol/L: 18.7325 
 
 Surface and Volume Properties
  Accessible surface: 632.514  Positive charged surface: 351.16  Negative charged surface: 281.354  Volume: 334.125
  Hydrophobic surface: 492.255  Hydrophilic surface: 140.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.