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ENAMINE-ZINC05965579

 MMsINC code: MMs01648898
Type: Neutral
Formula: C17H13BrN2O
SMILES:   Brc1cc(ccc1NC(=O)c1nc2c(cc1)cccc2)C
InChI:   InChI=1/C17H13BrN2O/c1-11-6-8-15(13(18)10-11)20-17(21)16-9-7-12-4-2-3-5-14(12)19-16/h2-10H,1H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=87.2452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.208 g/mol  logS: -5.66064  SlogP: 4.55802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00991368  Sterimol/B1: 2.47101  Sterimol/B2: 3.30428  Sterimol/B3: 4.44993
  Sterimol/B4: 5.03797  Sterimol/L: 17.0895 
 
 Surface and Volume Properties
  Accessible surface: 542.886  Positive charged surface: 256.133  Negative charged surface: 281.637  Volume: 287.125
  Hydrophobic surface: 490.172  Hydrophilic surface: 52.714
 
 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.