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NCID-ZINC01714523

 MMsINC code: MMs02340649
Type: Neutral
Formula: C10H6Br2N2O2
SMILES:   Brc1cc(Br)cc(\C=C(/C(=O)N)\C#N)c1O
InChI:   InChI=1/C10H6Br2N2O2/c11-7-2-5(9(15)8(12)3-7)1-6(4-13)10(14)16/h1-3,15H,(H2,14,16)/b6-1-

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Potential Energy
Epot(MMFF94)=58.5048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.978 g/mol  logS: -4.34861  SlogP: 2.30948  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0807811  Sterimol/B1: 2.58205  Sterimol/B2: 4.06395  Sterimol/B3: 4.68431
  Sterimol/B4: 5.17164  Sterimol/L: 12.5858 
 
 Surface and Volume Properties
  Accessible surface: 447.073  Positive charged surface: 157.081  Negative charged surface: 289.991  Volume: 227.625
  Hydrophobic surface: 258.522  Hydrophilic surface: 188.551
 
 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.