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CHEMBLOCK-ZINC04525355

 MMsINC code: MMs00555228
Type: Neutral
Formula: C16H16BrClN4O
SMILES:   Brc1ccc(nc1)NC(n1nc(C)c(Cl)c1C)c1oc(cc1)C
InChI:   InChI=1/C16H16BrClN4O/c1-9-4-6-13(23-9)16(20-14-7-5-12(17)8-19-14)22-11(3)15(18)10(2)21-22/h4-8,16H,1-3H3,(H,19,20)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=67.9848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.688 g/mol  logS: -4.5239  SlogP: 4.96676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286516  Sterimol/B1: 2.17357  Sterimol/B2: 3.41592  Sterimol/B3: 5.15473
  Sterimol/B4: 8.95491  Sterimol/L: 15.7122 
 
 Surface and Volume Properties
  Accessible surface: 614.866  Positive charged surface: 297.252  Negative charged surface: 317.614  Volume: 326.125
  Hydrophobic surface: 557.852  Hydrophilic surface: 57.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.