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PUBCHEM-ZINC03123041

 MMsINC code: MMs02997069
Type: Neutral
Formula: C19H17BrN2O2
SMILES:   Brc1ccc(cc1)\C=N\C(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C19H17BrN2O2/c1-24-19(23)18(21-11-13-6-8-15(20)9-7-13)10-14-12-22-17-5-3-2-4-16(14)17/h2-9,11-12,18,22H,10H2,1H3/b21-11+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.261 g/mol  logS: -5.10359  SlogP: 4.13357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162803  Sterimol/B1: 3.51616  Sterimol/B2: 4.29187  Sterimol/B3: 4.46384
  Sterimol/B4: 7.44263  Sterimol/L: 15.5554 
 
 Surface and Volume Properties
  Accessible surface: 593.021  Positive charged surface: 340.485  Negative charged surface: 249.756  Volume: 335.375
  Hydrophobic surface: 503.274  Hydrophilic surface: 89.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02997070
PUBCHEM-ZINC03123041