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ASINEX-ZINC00910379

 MMsINC code: MMs00216356
Type: Neutral
Formula: C16H11BrN2O3
SMILES:   Brc1ccc(N2NC(=O)/C(=C/c3ccccc3O)/C2=O)cc1
InChI:   InChI=1/C16H11BrN2O3/c17-11-5-7-12(8-6-11)19-16(22)13(15(21)18-19)9-10-3-1-2-4-14(10)20/h1-9,20H,(H,18,21)/b13-9-

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Potential Energy
Epot(MMFF94)=91.7637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.179 g/mol  logS: -4.92606  SlogP: 2.6161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443669  Sterimol/B1: 2.10877  Sterimol/B2: 2.83497  Sterimol/B3: 4.49035
  Sterimol/B4: 7.56646  Sterimol/L: 15.6099 
 
 Surface and Volume Properties
  Accessible surface: 526.213  Positive charged surface: 240.523  Negative charged surface: 285.69  Volume: 283.875
  Hydrophobic surface: 393.552  Hydrophilic surface: 132.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.