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ENAMINE-ZINC05072677

 MMsINC code: MMs01583778
Type: Neutral
Formula: C15H10BrN5
SMILES:   Brc1ccc(N\N=C(\C#N)/c2[nH]c3c(n2)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)/b21-14+

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Potential Energy
Epot(MMFF94)=78.1493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.184 g/mol  logS: -5.02499  SlogP: 3.66518  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.99009e-07  Sterimol/B1: 2.16437  Sterimol/B2: 2.16763  Sterimol/B3: 3.05635
  Sterimol/B4: 7.45528  Sterimol/L: 17.5778 
 
 Surface and Volume Properties
  Accessible surface: 548.843  Positive charged surface: 235.413  Negative charged surface: 313.43  Volume: 277.625
  Hydrophobic surface: 419.416  Hydrophilic surface: 129.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01583779
ENAMINE-ZINC05072677