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


PUBCHEM-ZINC05941253

 MMsINC code: MMs03454317
Type: Neutral
Formula: C11H12N6O3
SMILES:   O1C(CO)C(C#N)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H12N6O3/c12-1-5-6(2-18)20-11(8(5)19)17-4-16-7-9(13)14-3-15-10(7)17/h3-6,8,11,18-19H,2H2,(H2,13,14,15)/t5-,6+,8+,11+/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)=60.3054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.256 g/mol  logS: -1.29907  SlogP: -1.10562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909947  Sterimol/B1: 2.45736  Sterimol/B2: 2.85763  Sterimol/B3: 5.32864
  Sterimol/B4: 5.52969  Sterimol/L: 13.7608 
 
 Surface and Volume Properties
  Accessible surface: 471.797  Positive charged surface: 341.465  Negative charged surface: 130.332  Volume: 236.625
  Hydrophobic surface: 155.536  Hydrophilic surface: 316.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03454318
PUBCHEM-ZINC05941253