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


PUBCHEM-ZINC03870705

 MMsINC code: MMs03079818
Type: Neutral
Formula: C10H11N5O2
SMILES:   OC1C(n2c3ncnc(N)c3nc2)C=CC1O
InChI:   InChI=1/C10H11N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h1-6,8,16-17H,(H2,11,12,13)/t5-,6+,8+/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)=57.6973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.231 g/mol  logS: -1.64767  SlogP: -0.6633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106776  Sterimol/B1: 2.48209  Sterimol/B2: 3.35253  Sterimol/B3: 3.91733
  Sterimol/B4: 5.75882  Sterimol/L: 12.2276 
 
 Surface and Volume Properties
  Accessible surface: 417.067  Positive charged surface: 309.156  Negative charged surface: 107.912  Volume: 203
  Hydrophobic surface: 140.062  Hydrophilic surface: 277.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.