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


ASINEX-ZINC00085332

 MMsINC code: MMs00072215
Type: Neutral
Formula: C6H10N4O2
SMILES:   O=C1NC2NC(=O)NC2N1CC
InChI:   InChI=1/C6H10N4O2/c1-2-10-4-3(8-6(10)12)7-5(11)9-4/h3-4H,2H2,1H3,(H,8,12)(H2,7,9,11)/t3-,4+/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)=-34.0908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.172 g/mol  logS: 0.10152  SlogP: -1.0035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159431  Sterimol/B1: 2.78782  Sterimol/B2: 3.50995  Sterimol/B3: 3.59473
  Sterimol/B4: 4.01017  Sterimol/L: 10.2281 
 
 Surface and Volume Properties
  Accessible surface: 337.082  Positive charged surface: 238.743  Negative charged surface: 98.3391  Volume: 147.75
  Hydrophobic surface: 123.96  Hydrophilic surface: 213.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.