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


ASINEX-ZINC04959375

 MMsINC code: MMs00413500
Type: Neutral
Formula: C16H16ClN3O4
SMILES:   Clc1cc([N+](=O)[O-])ccc1N1CCN(CC1)C(=O)c1oc(cc1)C
InChI:   InChI=1/C16H16ClN3O4/c1-11-2-5-15(24-11)16(21)19-8-6-18(7-9-19)14-4-3-12(20(22)23)10-13(14)17/h2-5,10H,6-9H2,1H3

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)=157.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.774 g/mol  logS: -4.88509  SlogP: 3.11202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085348  Sterimol/B1: 2.03245  Sterimol/B2: 4.29908  Sterimol/B3: 4.48501
  Sterimol/B4: 7.45711  Sterimol/L: 16.8741 
 
 Surface and Volume Properties
  Accessible surface: 564.896  Positive charged surface: 292.107  Negative charged surface: 272.789  Volume: 303.25
  Hydrophobic surface: 438.436  Hydrophilic surface: 126.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.