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NANOSIN-ZINC00260133

 MMsINC code: MMs02191997
Type: Tautomer
Formula: C15H13BrN2O2
SMILES:   Brc1cc(ccc1)C(=O)N\N=C/c1ccc(OC)cc1
InChI:   InChI=1/C15H13BrN2O2/c1-20-14-7-5-11(6-8-14)10-17-18-15(19)12-3-2-4-13(16)9-12/h2-10H,1H3,(H,18,19)/b17-10-

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Potential Energy
Epot(MMFF94)=113.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.185 g/mol  logS: -4.67892  SlogP: 3.2216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292694  Sterimol/B1: 2.87623  Sterimol/B2: 3.48818  Sterimol/B3: 3.79477
  Sterimol/B4: 7.12592  Sterimol/L: 15.0361 
 
 Surface and Volume Properties
  Accessible surface: 525.232  Positive charged surface: 272.862  Negative charged surface: 252.369  Volume: 277.625
  Hydrophobic surface: 432.303  Hydrophilic surface: 92.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02191996
NANOSIN-ZINC00260133