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ASINEX-ZINC03905742

 MMsINC code: MMs00294313
Type: Tautomer
Formula: C14H15BrN2O
SMILES:   Brc1cc2c3c([nH]c2cc1)/C(=N/CCO)/CCC3
InChI:   InChI=1/C14H15BrN2O/c15-9-4-5-12-11(8-9)10-2-1-3-13(14(10)17-12)16-6-7-18/h4-5,8,17-18H,1-3,6-7H2/b16-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.191 g/mol  logS: -3.38279  SlogP: 3.04807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506702  Sterimol/B1: 2.62521  Sterimol/B2: 2.96486  Sterimol/B3: 3.10938
  Sterimol/B4: 7.75756  Sterimol/L: 15.0599 
 
 Surface and Volume Properties
  Accessible surface: 490.487  Positive charged surface: 287.721  Negative charged surface: 197.398  Volume: 255.375
  Hydrophobic surface: 413.505  Hydrophilic surface: 76.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00294312
ASINEX-ZINC03905742