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AURORAFEINCHEMIE-ZINC06745228

 MMsINC code: MMs00481014
Type: Neutral
Formula: C8H11BrN4
SMILES:   Brc1nc(N2CCCC2)c(nc1)N
InChI:   InChI=1/C8H11BrN4/c9-6-5-11-7(10)8(12-6)13-3-1-2-4-13/h5H,1-4H2,(H2,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.108 g/mol  logS: -1.09344  SlogP: 1.4215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169608  Sterimol/B1: 3.35492  Sterimol/B2: 3.40223  Sterimol/B3: 4.91407
  Sterimol/B4: 5.07213  Sterimol/L: 10.6634 
 
 Surface and Volume Properties
  Accessible surface: 402.67  Positive charged surface: 259.539  Negative charged surface: 143.131  Volume: 191
  Hydrophobic surface: 297.906  Hydrophilic surface: 104.764
 
 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
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Ions/Tautomers related molecules: no related molecules available.