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


SPECS-ZINC04100962

 MMsINC code: MMs03936841
Type: Neutral
Formula: C9H9BrN4O2
SMILES:   BrCc1nc2c(nc1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C9H9BrN4O2/c1-13-7-6(8(15)14(2)9(13)16)12-5(3-10)4-11-7/h4H,3H2,1-2H3

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)=40.5414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.101 g/mol  logS: -0.89383  SlogP: 1.2797  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0379739  Sterimol/B1: 1.98903  Sterimol/B2: 2.3784  Sterimol/B3: 3.82239
  Sterimol/B4: 7.15808  Sterimol/L: 12.1847 
 
 Surface and Volume Properties
  Accessible surface: 429.224  Positive charged surface: 274.223  Negative charged surface: 155.001  Volume: 211
  Hydrophobic surface: 221.932  Hydrophilic surface: 207.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.