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


NCID-ZINC01649386

 MMsINC code: MMs02289399
Type: Neutral
Formula: C10H4ClN5O
SMILES:   Clc1cc2-n3ncc(c3N=[N+]([O-])c2cc1)C#N
InChI:   InChI=1/C10H4ClN5O/c11-7-1-2-8-9(3-7)15-10(14-16(8)17)6(4-12)5-13-15/h1-3,5H

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)=73.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.629 g/mol  logS: -3.51586  SlogP: 2.63648  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.91015e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09894  Sterimol/B3: 4.65334
  Sterimol/B4: 4.91388  Sterimol/L: 13.1264 
 
 Surface and Volume Properties
  Accessible surface: 407.59  Positive charged surface: 141.422  Negative charged surface: 266.168  Volume: 197.75
  Hydrophobic surface: 253.221  Hydrophilic surface: 154.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.