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ENAMINE-ZINC03578750

 MMsINC code: MMs01516597
Type: Neutral
Formula: C17H15BrN4O2
SMILES:   Brc1cc(ccc1O)\C=N/NC(=O)Cc1nc2c(n1C)cccc2
InChI:   InChI=1/C17H15BrN4O2/c1-22-14-5-3-2-4-13(14)20-16(22)9-17(24)21-19-10-11-6-7-15(23)12(18)8-11/h2-8,10,23H,9H2,1H3,(H,21,24)/b19-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.237 g/mol  logS: -4.47359  SlogP: 3.09337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384748  Sterimol/B1: 2.30359  Sterimol/B2: 2.49156  Sterimol/B3: 4.18569
  Sterimol/B4: 6.16848  Sterimol/L: 19.2995 
 
 Surface and Volume Properties
  Accessible surface: 595.029  Positive charged surface: 320.049  Negative charged surface: 274.98  Volume: 318.75
  Hydrophobic surface: 452.243  Hydrophilic surface: 142.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.