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CHEMDIV-ZINC02914587

 MMsINC code: MMs00890068
Type: Neutral
Formula: C17H14BrN5O
SMILES:   Brc1ccc(cc1)C1n2nnnc2NC(=C1)c1ccc(OC)cc1
InChI:   InChI=1/C17H14BrN5O/c1-24-14-8-4-11(5-9-14)15-10-16(12-2-6-13(18)7-3-12)23-17(19-15)20-21-22-23/h2-10,16H,1H3,(H,19,20,22)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=92.2506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.237 g/mol  logS: -5.02445  SlogP: 3.5957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958313  Sterimol/B1: 3.60779  Sterimol/B2: 4.06213  Sterimol/B3: 4.41441
  Sterimol/B4: 7.16543  Sterimol/L: 16.1833 
 
 Surface and Volume Properties
  Accessible surface: 577.766  Positive charged surface: 265.267  Negative charged surface: 278.961  Volume: 313.375
  Hydrophobic surface: 482.748  Hydrophilic surface: 95.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.