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


NCID-ZINC00057438

 MMsINC code: MMs02213336
Type: Neutral
Formula: C7H10ClN3O3
SMILES:   ClCC(O)Cn1c(ncc1[N+](=O)[O-])C
InChI:   InChI=1/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3/t6-/m0/s1

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)=30.7764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.628 g/mol  logS: -1.53963  SlogP: 0.96582  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128612  Sterimol/B1: 2.13256  Sterimol/B2: 2.858  Sterimol/B3: 3.4481
  Sterimol/B4: 7.72874  Sterimol/L: 11.2574 
 
 Surface and Volume Properties
  Accessible surface: 386.329  Positive charged surface: 193.569  Negative charged surface: 192.759  Volume: 180.5
  Hydrophobic surface: 205.78  Hydrophilic surface: 180.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.