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


SIAL-ZINC04566304

 MMsINC code: MMs03923345
Type: Neutral
Formula: C7H9ClN4O2
SMILES:   ClC1NC2=C(N1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C7H9ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h6,9-10H,1-2H3/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)=16.7505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.628 g/mol  logS: -0.50587  SlogP: -0.1856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521923  Sterimol/B1: 2.03959  Sterimol/B2: 2.51058  Sterimol/B3: 3.39232
  Sterimol/B4: 6.9824  Sterimol/L: 11.187 
 
 Surface and Volume Properties
  Accessible surface: 379.729  Positive charged surface: 256.389  Negative charged surface: 123.339  Volume: 174.875
  Hydrophobic surface: 177.201  Hydrophilic surface: 202.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.