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


NCID-ZINC00039888

 MMsINC code: MMs02213180
Type: Neutral
Formula: C9H12BrN3O3
SMILES:   BrC1=CN(C2OC(CC2)CO)C(=O)N=C1N
InChI:   InChI=1/C9H12BrN3O3/c10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h3,5,7,14H,1-2,4H2,(H2,11,12,15)/t5-,7+/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)=28.5203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.117 g/mol  logS: -2.04011  SlogP: 0.6218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582  Sterimol/B1: 2.94404  Sterimol/B2: 3.34721  Sterimol/B3: 4.254
  Sterimol/B4: 5.17208  Sterimol/L: 12.7649 
 
 Surface and Volume Properties
  Accessible surface: 436.281  Positive charged surface: 254.715  Negative charged surface: 181.566  Volume: 215.875
  Hydrophobic surface: 260.294  Hydrophilic surface: 175.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.