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


PUBCHEM-ZINC05685957

 MMsINC code: MMs03347587
Type: Neutral
Formula: C14H21N5O5
SMILES:   O1C(CO)C(O)CC1N1C2N=C(NC(=O)C2N=C1)NC(=O)C(C)C
InChI:   InChI=1/C14H21N5O5/c1-6(2)12(22)17-14-16-11-10(13(23)18-14)15-5-19(11)9-3-7(21)8(4-20)24-9/h5-11,20-21H,3-4H2,1-2H3,(H2,16,17,18,22,23)/t7-,8-,9-,10-,11+/m0/s1

Download   format file 
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)=54.8018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.352 g/mol  logS: -1.08956  SlogP: -2.2488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953475  Sterimol/B1: 2.87604  Sterimol/B2: 3.83747  Sterimol/B3: 4.71746
  Sterimol/B4: 7.71494  Sterimol/L: 14.0088 
 
 Surface and Volume Properties
  Accessible surface: 555.235  Positive charged surface: 433.208  Negative charged surface: 122.027  Volume: 301.625
  Hydrophobic surface: 289.856  Hydrophilic surface: 265.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.