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PUBCHEM-ZINC00406854

 MMsINC code: MMs02677417
Type: Neutral
Formula: C14H10BrN3O
SMILES:   Brc1cc(ccc1)-c1oc(nn1)Nc1ccccc1
InChI:   InChI=1/C14H10BrN3O/c15-11-6-4-5-10(9-11)13-17-18-14(19-13)16-12-7-2-1-3-8-12/h1-9H,(H,16,18)

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Potential Energy
Epot(MMFF94)=58.0484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.158 g/mol  logS: -6.66436  SlogP: 4.2427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00959097  Sterimol/B1: 2.51353  Sterimol/B2: 2.72969  Sterimol/B3: 3.19727
  Sterimol/B4: 5.5313  Sterimol/L: 16.1954 
 
 Surface and Volume Properties
  Accessible surface: 512.169  Positive charged surface: 227.616  Negative charged surface: 284.553  Volume: 255.875
  Hydrophobic surface: 423.438  Hydrophilic surface: 88.731
 
 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.