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CHEMDIV-ZINC04208963

 MMsINC code: MMs00932519
Type: Neutral
Formula: C8H10BrN3
SMILES:   Brc1cnc(nc1)N1CCCC1
InChI:   InChI=1/C8H10BrN3/c9-7-5-10-8(11-6-7)12-3-1-2-4-12/h5-6H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.093 g/mol  logS: -2.45966  SlogP: 1.8393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745108  Sterimol/B1: 2.45136  Sterimol/B2: 2.61968  Sterimol/B3: 3.31734
  Sterimol/B4: 4.89091  Sterimol/L: 12.1575 
 
 Surface and Volume Properties
  Accessible surface: 383.587  Positive charged surface: 252.633  Negative charged surface: 130.954  Volume: 178.625
  Hydrophobic surface: 343.814  Hydrophilic surface: 39.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.