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PEAKDALE-ZINC01495488

 MMsINC code: MMs02609393
Type: Neutral
Formula: C8H6BrN5
SMILES:   Brc1cnc(nc1)Nc1ncccn1
InChI:   InChI=1/C8H6BrN5/c9-6-4-12-8(13-5-6)14-7-10-2-1-3-11-7/h1-5H,(H,10,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.927578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.075 g/mol  logS: -3.10479  SlogP: 1.7727  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.80819e-07  Sterimol/B1: 2.16537  Sterimol/B2: 2.16663  Sterimol/B3: 3.21614
  Sterimol/B4: 4.38294  Sterimol/L: 13.2946 
 
 Surface and Volume Properties
  Accessible surface: 396.678  Positive charged surface: 253.764  Negative charged surface: 142.914  Volume: 185.625
  Hydrophobic surface: 314.683  Hydrophilic surface: 81.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
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Ions/Tautomers related molecules: no related molecules available.