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ASINEX-ZINC00281891

 MMsINC code: MMs00107495
Type: Neutral
Formula: C14H11BrN2O2
SMILES:   Brc1cc(ccc1)C(=O)N\N=C\c1ccc(O)cc1
InChI:   InChI=1/C14H11BrN2O2/c15-12-3-1-2-11(8-12)14(19)17-16-9-10-4-6-13(18)7-5-10/h1-9,18H,(H,17,19)/b16-9+

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Potential Energy
Epot(MMFF94)=74.3246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.158 g/mol  logS: -4.26659  SlogP: 2.9186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00118094  Sterimol/B1: 2.2108  Sterimol/B2: 2.21298  Sterimol/B3: 2.87129
  Sterimol/B4: 6.31026  Sterimol/L: 17.0618 
 
 Surface and Volume Properties
  Accessible surface: 519.589  Positive charged surface: 238.553  Negative charged surface: 281.036  Volume: 260.25
  Hydrophobic surface: 394.623  Hydrophilic surface: 124.966
 
 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.