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PUBCHEM-ZINC05973936

 MMsINC code: MMs03469482
Type: Neutral
Formula: C14H11BrN4O
SMILES:   Brc1cccc(-c2[nH]c3cc(ccc3n2)C(N)=N)c1O
InChI:   InChI=1/C14H11BrN4O/c15-9-3-1-2-8(12(9)20)14-18-10-5-4-7(13(16)17)6-11(10)19-14/h1-6,20H,(H3,16,17)(H,18,19)

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Potential Energy
Epot(MMFF94)=61.5416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.173 g/mol  logS: -5.67156  SlogP: 2.98207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00145336  Sterimol/B1: 2.11598  Sterimol/B2: 2.29187  Sterimol/B3: 2.47143
  Sterimol/B4: 6.0657  Sterimol/L: 16.1744 
 
 Surface and Volume Properties
  Accessible surface: 498.563  Positive charged surface: 246.595  Negative charged surface: 251.968  Volume: 260.75
  Hydrophobic surface: 322.678  Hydrophilic surface: 175.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03469483
PUBCHEM-ZINC05973936