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NANOSIN-ZINC04420073

 MMsINC code: MMs02206468
Type: Neutral
Formula: C17H13BrN2O2
SMILES:   Brc1ccccc1C=1OC(=O)/C(/N=1)=C/Nc1ccc(cc1)C
InChI:   InChI=1/C17H13BrN2O2/c1-11-6-8-12(9-7-11)19-10-15-17(21)22-16(20-15)13-4-2-3-5-14(13)18/h2-10,19H,1H3/b15-10-

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Potential Energy
Epot(MMFF94)=98.3948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.207 g/mol  logS: -6.21097  SlogP: 4.01442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00212847  Sterimol/B1: 2.15701  Sterimol/B2: 2.51233  Sterimol/B3: 4.02167
  Sterimol/B4: 6.05307  Sterimol/L: 17.7652 
 
 Surface and Volume Properties
  Accessible surface: 558.992  Positive charged surface: 262.524  Negative charged surface: 296.468  Volume: 297.875
  Hydrophobic surface: 478.121  Hydrophilic surface: 80.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.