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ASINEX-ZINC00627847

 MMsINC code: MMs00143013
Type: Neutral
Formula: C17H14BrN3O
SMILES:   Brc1cc(C2n3nc(cc3-c3c(N2)cccc3)C)c(O)cc1
InChI:   InChI=1/C17H14BrN3O/c1-10-8-15-12-4-2-3-5-14(12)19-17(21(15)20-10)13-9-11(18)6-7-16(13)22/h2-9,17,19,22H,1H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=94.8542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.223 g/mol  logS: -4.74587  SlogP: 4.39452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203219  Sterimol/B1: 2.55952  Sterimol/B2: 3.74709  Sterimol/B3: 4.37064
  Sterimol/B4: 8.87827  Sterimol/L: 12.4892 
 
 Surface and Volume Properties
  Accessible surface: 526.552  Positive charged surface: 269.301  Negative charged surface: 257.251  Volume: 295.375
  Hydrophobic surface: 455.328  Hydrophilic surface: 71.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.