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ENAMINE-ZINC05072677

 MMsINC code: MMs01583779
Type: Tautomer
Formula: C15H11BrN5+
SMILES:   Brc1ccc(N\N=C(\C#N)/c2[nH+]c3c([nH]2)cccc3)cc1
InChI:   InChI=1/C15H10BrN5/c16-10-5-7-11(8-6-10)20-21-14(9-17)15-18-12-3-1-2-4-13(12)19-15/h1-8,20H,(H,18,19)/p+1/b21-14+

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Potential Energy
Epot(MMFF94)=78.4786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.192 g/mol  logS: -5.0006  SlogP: 3.08428  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.22349e-08  Sterimol/B1: 2.16561  Sterimol/B2: 2.16639  Sterimol/B3: 2.77028
  Sterimol/B4: 7.5764  Sterimol/L: 17.7556 
 
 Surface and Volume Properties
  Accessible surface: 546.243  Positive charged surface: 252.897  Negative charged surface: 293.346  Volume: 284.5
  Hydrophobic surface: 392.532  Hydrophilic surface: 153.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs01583778
ENAMINE-ZINC05072677