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


NCID-ZINC01493778

 MMsINC code: MMs02218718
Type: Neutral
Formula: C15H20Br2N3O5P
SMILES:   BrCCN(P(OCc1n(c2c(c1)C(=O)C(OC)=CC2=O)C)(=O)N)CCBr
InChI:   InChI=1/C15H20Br2N3O5P/c1-19-10(9-25-26(18,23)20(5-3-16)6-4-17)7-11-14(19)12(21)8-13(24-2)15(11)22/h7-8H,3-6,9H2,1-2H3,(H2,18,23)/t26-/m1/s1

Download   format file 
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)=14.9161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.123 g/mol  logS: -3.16453  SlogP: 2.165  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0379321  Sterimol/B1: 1.99421  Sterimol/B2: 3.76946  Sterimol/B3: 4.37501
  Sterimol/B4: 8.87757  Sterimol/L: 19.2961 
 
 Surface and Volume Properties
  Accessible surface: 682.474  Positive charged surface: 338.997  Negative charged surface: 343.477  Volume: 377.875
  Hydrophobic surface: 305.218  Hydrophilic surface: 377.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.