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CHEMSTAR-ZINC04113458

 MMsINC code: MMs01106091
Type: Neutral
Formula: C14H8Br2N2O
SMILES:   Brc1ccc(\N=C/2\c3cc(Br)ccc3NC\2=O)cc1
InChI:   InChI=1/C14H8Br2N2O/c15-8-1-4-10(5-2-8)17-13-11-7-9(16)3-6-12(11)18-14(13)19/h1-7H,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=81.6956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.039 g/mol  logS: -6.14013  SlogP: 4.2845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295311  Sterimol/B1: 2.16342  Sterimol/B2: 3.35861  Sterimol/B3: 3.42525
  Sterimol/B4: 5.6021  Sterimol/L: 15.8373 
 
 Surface and Volume Properties
  Accessible surface: 510.57  Positive charged surface: 193.235  Negative charged surface: 317.336  Volume: 266.375
  Hydrophobic surface: 435.861  Hydrophilic surface: 74.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.