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


PUBCHEM-ZINC05012542

 MMsINC code: MMs03189405
Type: Neutral
Formula: C9H12N4O4
SMILES:   O1C(CO)C(O)C(O)C1n1cnc(C#N)c1N
InChI:   InChI=1/C9H12N4O4/c10-1-4-8(11)13(3-12-4)9-7(16)6(15)5(2-14)17-9/h3,5-7,9,14-16H,2,11H2/t5-,6+,7+,9+/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)=107.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.219 g/mol  logS: 0.01631  SlogP: -1.95602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903726  Sterimol/B1: 2.28095  Sterimol/B2: 3.29679  Sterimol/B3: 3.33403
  Sterimol/B4: 6.36392  Sterimol/L: 13.0611 
 
 Surface and Volume Properties
  Accessible surface: 416.343  Positive charged surface: 276.913  Negative charged surface: 139.43  Volume: 204.625
  Hydrophobic surface: 121.861  Hydrophilic surface: 294.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03189406
PUBCHEM-ZINC05012542