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


PUBCHEM-ZINC05593607

 MMsINC code: MMs03317386
Type: Neutral
Formula: C15H18N5O3P
SMILES:   P(O)(O)(=O)C(CCCn1c2ncnc(N)c2nc1)c1ccccc1
InChI:   InChI=1/C15H18N5O3P/c16-14-13-15(18-9-17-14)20(10-19-13)8-4-7-12(24(21,22)23)11-5-2-1-3-6-11/h1-3,5-6,9-10,12H,4,7-8H2,(H2,16,17,18)(H2,21,22,23)/t12-/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)=20.0242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.315 g/mol  logS: -2.90001  SlogP: 1.3994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762973  Sterimol/B1: 3.3112  Sterimol/B2: 4.33451  Sterimol/B3: 4.699
  Sterimol/B4: 5.00371  Sterimol/L: 17.5943 
 
 Surface and Volume Properties
  Accessible surface: 573.616  Positive charged surface: 393.704  Negative charged surface: 179.912  Volume: 306.5
  Hydrophobic surface: 315.326  Hydrophilic surface: 258.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.