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


ASINEX-ZINC04130132

 MMsINC code: MMs00307328
Type: Neutral
Formula: C9H10N4O
SMILES:   O(CC)c1ccc(cc1)-c1[nH]nnn1
InChI:   InChI=1/C9H10N4O/c1-2-14-8-5-3-7(4-6-8)9-10-12-13-11-9/h3-6H,2H2,1H3,(H,10,11,12,13)

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)=40.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.206 g/mol  logS: -2.39871  SlogP: 1.2654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125664  Sterimol/B1: 2.3746  Sterimol/B2: 2.37631  Sterimol/B3: 3.30947
  Sterimol/B4: 4.21452  Sterimol/L: 13.916 
 
 Surface and Volume Properties
  Accessible surface: 392.903  Positive charged surface: 211.864  Negative charged surface: 147.199  Volume: 177.125
  Hydrophobic surface: 283.549  Hydrophilic surface: 109.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00307329
ASINEX-ZINC04130132