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ENAMINE-ZINC01408201

 MMsINC code: MMs01239917
Type: Tautomer
Formula: C15H12BrN5
SMILES:   Brc1ccc(cc1)C1n2c3c(nc2N=C(N1)N)cccc3
InChI:   InChI=1/C15H12BrN5/c16-10-7-5-9(6-8-10)13-19-14(17)20-15-18-11-3-1-2-4-12(11)21(13)15/h1-8,13H,(H3,17,18,19,20)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.2 g/mol  logS: -5.43226  SlogP: 2.9906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163446  Sterimol/B1: 3.42807  Sterimol/B2: 4.08069  Sterimol/B3: 5.44824
  Sterimol/B4: 5.90901  Sterimol/L: 12.8082 
 
 Surface and Volume Properties
  Accessible surface: 502.554  Positive charged surface: 243.269  Negative charged surface: 259.284  Volume: 276.875
  Hydrophobic surface: 354.137  Hydrophilic surface: 148.417
 
 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:


MMs01239916
ENAMINE-ZINC01408201