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


PUBCHEM-ZINC06119270

 MMsINC code: MMs03548237
Type: Neutral
Formula: C12H17N5O5
SMILES:   O1C(CO)C(O)CC1n1c2nc(nc(OCCO)c2nc1)N
InChI:   InChI=1/C12H17N5O5/c13-12-15-10-9(11(16-12)21-2-1-18)14-5-17(10)8-3-6(20)7(4-19)22-8/h5-8,18-20H,1-4H2,(H2,13,15,16)/t6-,7+,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)=45.6927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.298 g/mol  logS: -1.81657  SlogP: -1.4842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055594  Sterimol/B1: 2.81633  Sterimol/B2: 3.25855  Sterimol/B3: 4.1238
  Sterimol/B4: 6.93259  Sterimol/L: 16.1463 
 
 Surface and Volume Properties
  Accessible surface: 554.166  Positive charged surface: 443.829  Negative charged surface: 110.337  Volume: 266.625
  Hydrophobic surface: 255.586  Hydrophilic surface: 298.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.