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ENAMINE-ZINC04756387

 MMsINC code: MMs01551663
Type: Neutral
Formula: C15H10BrN3O
SMILES:   Brc1cc(ccc1)\C=N\N=C/1\c2c(NC\1=O)cccc2
InChI:   InChI=1/C15H10BrN3O/c16-11-5-3-4-10(8-11)9-17-19-14-12-6-1-2-7-13(12)18-15(14)20/h1-9H,(H,18,19,20)/b17-9+

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Potential Energy
Epot(MMFF94)=81.1166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.169 g/mol  logS: -5.23302  SlogP: 3.2244  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.33545e-07  Sterimol/B1: 2.16505  Sterimol/B2: 2.16695  Sterimol/B3: 3.35255
  Sterimol/B4: 7.56117  Sterimol/L: 14.5658 
 
 Surface and Volume Properties
  Accessible surface: 507.861  Positive charged surface: 231.239  Negative charged surface: 276.623  Volume: 265
  Hydrophobic surface: 377.368  Hydrophilic surface: 130.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.