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NANOSIN-ZINC04421036

 MMsINC code: MMs02206633
Type: Neutral
Formula: C17H13BrN2O2
SMILES:   Brc1cc(ccc1N\C=C\1/N=C(OC/1=O)c1ccccc1)C
InChI:   InChI=1/C17H13BrN2O2/c1-11-7-8-14(13(18)9-11)19-10-15-17(21)22-16(20-15)12-5-3-2-4-6-12/h2-10,19H,1H3/b15-10-

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Potential Energy
Epot(MMFF94)=91.9596 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: 0.00212295  Sterimol/B1: 2.16318  Sterimol/B2: 2.51205  Sterimol/B3: 4.55773
  Sterimol/B4: 6.05384  Sterimol/L: 17.7661 
 
 Surface and Volume Properties
  Accessible surface: 570.54  Positive charged surface: 257.234  Negative charged surface: 313.306  Volume: 298.125
  Hydrophobic surface: 483.954  Hydrophilic surface: 86.586
 
 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.