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TIMTEC-ZINC00119903

 MMsINC code: MMs03945951
Type: Tautomer
Formula: C15H13BrN2O2
SMILES:   Brc1cc(\C=N/NC(=O)c2ccccc2C)c(O)cc1
InChI:   InChI=1/C15H13BrN2O2/c1-10-4-2-3-5-13(10)15(20)18-17-9-11-8-12(16)6-7-14(11)19/h2-9,19H,1H3,(H,18,20)/b17-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.185 g/mol  logS: -4.74051  SlogP: 3.22702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517244  Sterimol/B1: 2.83877  Sterimol/B2: 3.63527  Sterimol/B3: 3.70681
  Sterimol/B4: 6.59279  Sterimol/L: 13.9381 
 
 Surface and Volume Properties
  Accessible surface: 497.283  Positive charged surface: 254.071  Negative charged surface: 243.212  Volume: 275.25
  Hydrophobic surface: 383.52  Hydrophilic surface: 113.763
 
 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:


MMs03945950
TIMTEC-ZINC00119903