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


NCID-ZINC05339640

 MMsINC code: MMs02452583
Type: Ionized
Formula: C11H10BrN6O4-
SMILES:   Brc1c2-c3n(nnn3)C=Nc2n(c1)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C11H10BrN6O4/c12-4-1-17(11-8(21)7(20)5(2-19)22-11)9-6(4)10-14-15-16-18(10)3-13-9/h1,3,5,7-8,11,19-20H,2H2/q-1/t5-,7+,8+,11+/m0/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)=67.6145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.143 g/mol  logS: -1.84684  SlogP: -0.4292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122319  Sterimol/B1: 3.76454  Sterimol/B2: 4.15236  Sterimol/B3: 4.69548
  Sterimol/B4: 6.00849  Sterimol/L: 14.3505 
 
 Surface and Volume Properties
  Accessible surface: 501.573  Positive charged surface: 216.954  Negative charged surface: 250.011  Volume: 262.125
  Hydrophobic surface: 291.816  Hydrophilic surface: 209.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 1  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:  
   
Parent related molecule:


MMs02452582
NCID-ZINC05339640