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


NCID-ZINC01559415

 MMsINC code: MMs02222192
Type: Neutral
Formula: C10H13N5O2S
SMILES:   S=C(N\N=C\c1ncc(OC(=O)N(C)C)cc1)N
InChI:   InChI=1/C10H13N5O2S/c1-15(2)10(16)17-8-4-3-7(12-6-8)5-13-14-9(11)18/h3-6H,1-2H3,(H3,11,14,18)/b13-5+

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)=49.7443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.313 g/mol  logS: -1.54713  SlogP: 0.3091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409445  Sterimol/B1: 2.39011  Sterimol/B2: 3.74995  Sterimol/B3: 4.60762
  Sterimol/B4: 4.69681  Sterimol/L: 17.6855 
 
 Surface and Volume Properties
  Accessible surface: 514.789  Positive charged surface: 362.1  Negative charged surface: 152.689  Volume: 240.75
  Hydrophobic surface: 279.495  Hydrophilic surface: 235.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.