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OTAVA-ZINC05510877

 MMsINC code: MMs02598953
Type: Neutral
Formula: C18H16BrN3O2
SMILES:   Brc1cc2c(ncc(C(O)=O)c2Nc2ccc(N(C)C)cc2)cc1
InChI:   InChI=1/C18H16BrN3O2/c1-22(2)13-6-4-12(5-7-13)21-17-14-9-11(19)3-8-16(14)20-10-15(17)18(23)24/h3-10H,1-2H3,(H,20,21)(H,23,24)

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Potential Energy
Epot(MMFF94)=109.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.249 g/mol  logS: -4.58094  SlogP: 4.5051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150477  Sterimol/B1: 3.96134  Sterimol/B2: 4.38514  Sterimol/B3: 6.18741
  Sterimol/B4: 6.91221  Sterimol/L: 14.5476 
 
 Surface and Volume Properties
  Accessible surface: 584.647  Positive charged surface: 354.625  Negative charged surface: 227.441  Volume: 323.5
  Hydrophobic surface: 468.031  Hydrophilic surface: 116.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs02598954
OTAVA-ZINC05510877