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NANOSIN-ZINC04696544

 MMsINC code: MMs02209442
Type: Neutral
Formula: C19H14BrNO2
SMILES:   Br\C(=C\c1ccccc1)\C=C/1\N=C(OC\1=O)c1cc(ccc1)C
InChI:   InChI=1/C19H14BrNO2/c1-13-6-5-9-15(10-13)18-21-17(19(22)23-18)12-16(20)11-14-7-3-2-4-8-14/h2-12H,1H3/b16-11-,17-12-

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Potential Energy
Epot(MMFF94)=111.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.23 g/mol  logS: -7.19583  SlogP: 4.72722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140584  Sterimol/B1: 2.74809  Sterimol/B2: 2.88863  Sterimol/B3: 4.51165
  Sterimol/B4: 6.3353  Sterimol/L: 17.7904 
 
 Surface and Volume Properties
  Accessible surface: 567.012  Positive charged surface: 284.938  Negative charged surface: 282.074  Volume: 311.5
  Hydrophobic surface: 488.32  Hydrophilic surface: 78.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.