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


IBS-ZINC04772741

 MMsINC code: MMs01892465
Type: Neutral
Formula: C13H17BrN4O
SMILES:   Brc1cc(/C(=N/NC=2NCCN=2)/C)c(OCC)cc1
InChI:   InChI=1/C13H17BrN4O/c1-3-19-12-5-4-10(14)8-11(12)9(2)17-18-13-15-6-7-16-13/h4-5,8H,3,6-7H2,1-2H3,(H2,15,16,18)/b17-9-

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)=69.8069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.21 g/mol  logS: -3.62922  SlogP: 2.1206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190852  Sterimol/B1: 2.02843  Sterimol/B2: 2.59657  Sterimol/B3: 5.96595
  Sterimol/B4: 9.72789  Sterimol/L: 13.2934 
 
 Surface and Volume Properties
  Accessible surface: 552.665  Positive charged surface: 352.001  Negative charged surface: 200.664  Volume: 280.25
  Hydrophobic surface: 439.58  Hydrophilic surface: 113.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.