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ENAMINE-ZINC03182809

 MMsINC code: MMs01298275
Type: Neutral
Formula: C17H14BrN3O
SMILES:   Brc1c(nn(c1NC(=O)c1ccccc1)-c1ccccc1)C
InChI:   InChI=1/C17H14BrN3O/c1-12-15(18)16(19-17(22)13-8-4-2-5-9-13)21(20-12)14-10-6-3-7-11-14/h2-11H,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=111.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.223 g/mol  logS: -5.22382  SlogP: 4.19552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118306  Sterimol/B1: 3.47927  Sterimol/B2: 3.52646  Sterimol/B3: 3.72457
  Sterimol/B4: 9.1844  Sterimol/L: 14.4899 
 
 Surface and Volume Properties
  Accessible surface: 548.302  Positive charged surface: 265.329  Negative charged surface: 282.974  Volume: 302.25
  Hydrophobic surface: 512.255  Hydrophilic surface: 36.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.