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


PUBCHEM-ZINC01582059

 MMsINC code: MMs02815237
Type: Neutral
Formula: C16H17N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1-c1ccccc1
InChI:   InChI=1/C16H17N5O4/c17-13-10-15(19-7-18-13)21(14(20-10)8-4-2-1-3-5-8)16-12(24)11(23)9(6-22)25-16/h1-5,7,9,11-12,16,22-24H,6H2,(H2,17,18,19)/t9-,11+,12-,16-/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)=115.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.343 g/mol  logS: -3.64834  SlogP: -0.2175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142475  Sterimol/B1: 2.48889  Sterimol/B2: 4.00928  Sterimol/B3: 4.47203
  Sterimol/B4: 10.0248  Sterimol/L: 13.3189 
 
 Surface and Volume Properties
  Accessible surface: 552.119  Positive charged surface: 394.102  Negative charged surface: 158.017  Volume: 299.375
  Hydrophobic surface: 276.932  Hydrophilic surface: 275.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02815238
PUBCHEM-ZINC01582059