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ENAMINE-ZINC05445373

 MMsINC code: MMs01613988
Type: Ionized
Formula: C14H10BrN2O2-
SMILES:   Brc1ccc(cc1)\C=N\Nc1ccccc1C(=O)[O-]
InChI:   InChI=1/C14H11BrN2O2/c15-11-7-5-10(6-8-11)9-16-17-13-4-2-1-3-12(13)14(18)19/h1-9,17H,(H,18,19)/p-1/b16-9+

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Potential Energy
Epot(MMFF94)=50.8652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.15 g/mol  logS: -4.32715  SlogP: 2.2586  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.26733e-08  Sterimol/B1: 2.16528  Sterimol/B2: 2.16672  Sterimol/B3: 3.3139
  Sterimol/B4: 6.02739  Sterimol/L: 16.3382 
 
 Surface and Volume Properties
  Accessible surface: 508.46  Positive charged surface: 210.558  Negative charged surface: 297.901  Volume: 256.375
  Hydrophobic surface: 400.111  Hydrophilic surface: 108.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs01613987
ENAMINE-ZINC05445373