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NCID-ZINC01638399

 MMsINC code: MMs02280910
Type: Neutral
Formula: C15H11Br2NO2
SMILES:   Brc1c2Cc3c(-c2cc(Br)c1N)cccc3C(OC)=O
InChI:   InChI=1/C15H11Br2NO2/c1-20-15(19)8-4-2-3-7-9(8)5-11-10(7)6-12(16)14(18)13(11)17/h2-4,6H,5,18H2,1H3

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Potential Energy
Epot(MMFF94)=85.2894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.066 g/mol  logS: -6.25208  SlogP: 4.15157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00858007  Sterimol/B1: 2.37599  Sterimol/B2: 2.38923  Sterimol/B3: 3.98608
  Sterimol/B4: 6.8529  Sterimol/L: 15.6233 
 
 Surface and Volume Properties
  Accessible surface: 523.424  Positive charged surface: 244.525  Negative charged surface: 266.98  Volume: 286.375
  Hydrophobic surface: 452.419  Hydrophilic surface: 71.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.