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


IFLAB-ZINC03881115

 MMsINC code: MMs02006172
Type: Neutral
Formula: C7H7BrN2O
SMILES:   Brc1cncc(C(=O)N)c1C
InChI:   InChI=1/C7H7BrN2O/c1-4-5(7(9)11)2-10-3-6(4)8/h2-3H,1H3,(H2,9,11)

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)=42.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.05 g/mol  logS: -1.62972  SlogP: 1.25142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226784  Sterimol/B1: 1.969  Sterimol/B2: 2.21289  Sterimol/B3: 2.50478
  Sterimol/B4: 6.11277  Sterimol/L: 10.8319 
 
 Surface and Volume Properties
  Accessible surface: 335.838  Positive charged surface: 184.041  Negative charged surface: 151.797  Volume: 157.25
  Hydrophobic surface: 226.348  Hydrophilic surface: 109.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.