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IBS-ZINC03859202

 MMsINC code: MMs01871051
Type: Tautomer
Formula: C18H15BrN2O3
SMILES:   Brc1cc(N2C(=O)/C(/c3c(cccc3)C2=O)=C\NCCO)ccc1
InChI:   InChI=1/C18H15BrN2O3/c19-12-4-3-5-13(10-12)21-17(23)15-7-2-1-6-14(15)16(18(21)24)11-20-8-9-22/h1-7,10-11,20,22H,8-9H2/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.233 g/mol  logS: -4.69554  SlogP: 2.5589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613962  Sterimol/B1: 3.46343  Sterimol/B2: 3.70688  Sterimol/B3: 4.11457
  Sterimol/B4: 7.5992  Sterimol/L: 15.7867 
 
 Surface and Volume Properties
  Accessible surface: 582.697  Positive charged surface: 296.618  Negative charged surface: 286.079  Volume: 317.125
  Hydrophobic surface: 466.485  Hydrophilic surface: 116.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01871050
IBS-ZINC03859202