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OTAVA-ZINC02886925

 MMsINC code: MMs02580401
Type: Neutral
Formula: C19H18BrN3O2
SMILES:   Brc1cc2c(ncnc2Nc2cc(OC(=O)C(C)(C)C)ccc2)cc1
InChI:   InChI=1/C19H18BrN3O2/c1-19(2,3)18(24)25-14-6-4-5-13(10-14)23-17-15-9-12(20)7-8-16(15)21-11-22-17/h4-11H,1-3H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.276 g/mol  logS: -6.11522  SlogP: 5.0874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766236  Sterimol/B1: 2.77646  Sterimol/B2: 3.11099  Sterimol/B3: 5.77364
  Sterimol/B4: 7.56164  Sterimol/L: 16.9496 
 
 Surface and Volume Properties
  Accessible surface: 625.003  Positive charged surface: 336.988  Negative charged surface: 282.891  Volume: 341.625
  Hydrophobic surface: 480.739  Hydrophilic surface: 144.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.