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ASINEX-ZINC00627849

 MMsINC code: MMs00143014
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-/m1/s1

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Potential Energy
Epot(MMFF94)=99.744 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: 0.2281  Sterimol/B1: 2.23735  Sterimol/B2: 3.95545  Sterimol/B3: 4.4095
  Sterimol/B4: 10.2029  Sterimol/L: 11.8182 
 
 Surface and Volume Properties
  Accessible surface: 532.652  Positive charged surface: 276.379  Negative charged surface: 256.272  Volume: 296.125
  Hydrophobic surface: 452.302  Hydrophilic surface: 80.35
 
 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.