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


CHEMDIV-ZINC04257489

 MMsINC code: MMs00932738
Type: Neutral
Formula: C17H19N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NCc3ccccc3)c2nc1
InChI:   InChI=1/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13+,14-,17+/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)=120.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.37 g/mol  logS: -2.80616  SlogP: 0.4118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586937  Sterimol/B1: 3.15296  Sterimol/B2: 3.58419  Sterimol/B3: 3.90567
  Sterimol/B4: 7.5805  Sterimol/L: 17.1984 
 
 Surface and Volume Properties
  Accessible surface: 607.916  Positive charged surface: 435.653  Negative charged surface: 172.263  Volume: 318.625
  Hydrophobic surface: 365.446  Hydrophilic surface: 242.47
 
 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: no related molecules available.