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CHEMDIV-ZINC06750067

 MMsINC code: MMs01012841
Type: Neutral
Formula: C17H16BrN3O2
SMILES:   Brc1cc(CNC(=O)Cn2ncc3c2cccc3)c(OC)cc1
InChI:   InChI=1/C17H16BrN3O2/c1-23-16-7-6-14(18)8-13(16)9-19-17(22)11-21-15-5-3-2-4-12(15)10-20-21/h2-8,10H,9,11H2,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=64.5105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.238 g/mol  logS: -4.64285  SlogP: 3.6566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340726  Sterimol/B1: 2.26192  Sterimol/B2: 3.17662  Sterimol/B3: 3.30202
  Sterimol/B4: 8.23173  Sterimol/L: 16.9568 
 
 Surface and Volume Properties
  Accessible surface: 605.355  Positive charged surface: 351.682  Negative charged surface: 247.998  Volume: 314.5
  Hydrophobic surface: 541.414  Hydrophilic surface: 63.941
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.