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


SIAL-ZINC04557119

 MMsINC code: MMs03922928
Type: Neutral
Formula: C14H18N5O6P
SMILES:   P1(OC2CC(OC2CO1)n1c2ncnc(NC(=O)CCC)c2nc1)(O)=O
InChI:   InChI=1/C14H18N5O6P/c1-2-3-10(20)18-13-12-14(16-6-15-13)19(7-17-12)11-4-8-9(24-11)5-23-26(21,22)25-8/h6-9,11H,2-5H2,1H3,(H,21,22)(H,15,16,18,20)/t8-,9+,11-/m1/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)=21.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.301 g/mol  logS: -3.05669  SlogP: 0.3935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354505  Sterimol/B1: 2.69934  Sterimol/B2: 3.66473  Sterimol/B3: 3.99289
  Sterimol/B4: 6.33264  Sterimol/L: 20.2681 
 
 Surface and Volume Properties
  Accessible surface: 603.38  Positive charged surface: 427.882  Negative charged surface: 175.499  Volume: 313.375
  Hydrophobic surface: 321.67  Hydrophilic surface: 281.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03922929
SIAL-ZINC04557119