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ENAMINE-ZINC04149139

 MMsINC code: MMs01531828
Type: Tautomer
Formula: C15H12BrN5
SMILES:   Brc1cc(ccc1)C1n2c3c(nc2NC(=N1)N)cccc3
InChI:   InChI=1/C15H12BrN5/c16-10-5-3-4-9(8-10)13-19-14(17)20-15-18-11-6-1-2-7-12(11)21(13)15/h1-8,13H,(H3,17,18,19,20)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.4767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.2 g/mol  logS: -5.43226  SlogP: 3.1814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174504  Sterimol/B1: 4.06421  Sterimol/B2: 4.50742  Sterimol/B3: 5.41455
  Sterimol/B4: 5.71546  Sterimol/L: 12.7285 
 
 Surface and Volume Properties
  Accessible surface: 514.636  Positive charged surface: 251.908  Negative charged surface: 262.728  Volume: 276.375
  Hydrophobic surface: 362.894  Hydrophilic surface: 151.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01531827
ENAMINE-ZINC04149139