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PUBCHEM-ZINC06080190

 MMsINC code: MMs03532865
Type: Neutral
Formula: C14H9BrN2O
SMILES:   Brc1cc(NC2=C3C(=NC2=O)C=CC=C3)ccc1
InChI:   InChI=1/C14H9BrN2O/c15-9-4-3-5-10(8-9)16-13-11-6-1-2-7-12(11)17-14(13)18/h1-8H,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=86.9638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.143 g/mol  logS: -4.97544  SlogP: 3.2223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910444  Sterimol/B1: 2.44802  Sterimol/B2: 3.28342  Sterimol/B3: 4.56265
  Sterimol/B4: 6.13468  Sterimol/L: 13.4944 
 
 Surface and Volume Properties
  Accessible surface: 469.272  Positive charged surface: 196.951  Negative charged surface: 272.321  Volume: 241.375
  Hydrophobic surface: 382.369  Hydrophilic surface: 86.903
 
 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.