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


ASINEX-ZINC00370772

 MMsINC code: MMs00125507
Type: Neutral
Formula: C8H11N5O2
SMILES:   OC(Cn1c2ncnc(N)c2nc1)CO
InChI:   InChI=1/C8H11N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)1-5(15)2-14/h3-5,14-15H,1-2H2,(H2,9,10,11)/t5-/m0/s1

Download   format file 
Drug Similarity  |  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)=41.9464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.209 g/mol  logS: -0.99301  SlogP: -0.9719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568389  Sterimol/B1: 2.55615  Sterimol/B2: 2.72674  Sterimol/B3: 3.34724
  Sterimol/B4: 6.5066  Sterimol/L: 13.3054 
 
 Surface and Volume Properties
  Accessible surface: 398.928  Positive charged surface: 319.071  Negative charged surface: 79.8569  Volume: 183.75
  Hydrophobic surface: 162.029  Hydrophilic surface: 236.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.