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VITASM-ZINC04724823

 MMsINC code: MMs03961242
Type: Neutral
Formula: C16H16BrN3O2
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(nc2)C)c(OCC)cc1
InChI:   InChI=1/C16H16BrN3O2/c1-3-22-15-7-6-14(17)8-13(15)10-19-20-16(21)12-5-4-11(2)18-9-12/h4-10H,3H2,1-2H3,(H,20,21)/b19-10+

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Potential Energy
Epot(MMFF94)=96.1106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.227 g/mol  logS: -4.06138  SlogP: 3.31512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00667463  Sterimol/B1: 2.37907  Sterimol/B2: 2.47334  Sterimol/B3: 2.50784
  Sterimol/B4: 9.2675  Sterimol/L: 17.698 
 
 Surface and Volume Properties
  Accessible surface: 580.712  Positive charged surface: 339.723  Negative charged surface: 240.989  Volume: 308.75
  Hydrophobic surface: 491.12  Hydrophilic surface: 89.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.