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


PUBCHEM-ZINC00644889

 MMsINC code: MMs02719480
Type: Neutral
Formula: C17H17N5O4
SMILES:   O1C(CO)C(O)CC1n1c2ncnc(NC(=O)c3ccccc3)c2nc1
InChI:   InChI=1/C17H17N5O4/c23-7-12-11(24)6-13(26-12)22-9-20-14-15(18-8-19-16(14)22)21-17(25)10-4-2-1-3-5-10/h1-5,8-9,11-13,23-24H,6-7H2,(H,18,19,21,25)/t11-,12+,13+/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)=89.5387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.354 g/mol  logS: -3.6161  SlogP: 0.8148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289979  Sterimol/B1: 3.18297  Sterimol/B2: 3.48362  Sterimol/B3: 3.71999
  Sterimol/B4: 7.00799  Sterimol/L: 18.4542 
 
 Surface and Volume Properties
  Accessible surface: 607.603  Positive charged surface: 418.875  Negative charged surface: 188.728  Volume: 315.75
  Hydrophobic surface: 375.158  Hydrophilic surface: 232.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.