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IBS-ZINC03859202

 MMsINC code: MMs01871050
Type: Neutral
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.091 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: 0.0813893  Sterimol/B1: 3.04882  Sterimol/B2: 3.68439  Sterimol/B3: 4.55905
  Sterimol/B4: 10.5734  Sterimol/L: 13.1983 
 
 Surface and Volume Properties
  Accessible surface: 594.737  Positive charged surface: 312.235  Negative charged surface: 282.503  Volume: 318.625
  Hydrophobic surface: 486.947  Hydrophilic surface: 107.79
 
 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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Ions/Tautomers related molecules


MMs01871051
IBS-ZINC03859202