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ENAMINE-ZINC03225317

 MMsINC code: MMs01315702
Type: Neutral
Formula: C15H10BrN3O2
SMILES:   Brc1cc2c(NC(=O)C23NC(=O)c2c(N3)cccc2)cc1
InChI:   InChI=1/C15H10BrN3O2/c16-8-5-6-12-10(7-8)15(14(21)17-12)18-11-4-2-1-3-9(11)13(20)19-15/h1-7,18H,(H,17,21)(H,19,20)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=73.6679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.168 g/mol  logS: -4.74149  SlogP: 2.721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206587  Sterimol/B1: 4.20299  Sterimol/B2: 4.45036  Sterimol/B3: 5.50824
  Sterimol/B4: 5.93342  Sterimol/L: 12.5835 
 
 Surface and Volume Properties
  Accessible surface: 489.057  Positive charged surface: 214.777  Negative charged surface: 274.28  Volume: 265
  Hydrophobic surface: 338.199  Hydrophilic surface: 150.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.