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PUBCHEM-ZINC02512656

 MMsINC code: MMs02891156
Type: Neutral
Formula: C15H16BrN3O
SMILES:   Brc1cn[nH]c1NC(=O)C1(CCCC1)c1ccccc1
InChI:   InChI=1/C15H16BrN3O/c16-12-10-17-19-13(12)18-14(20)15(8-4-5-9-15)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H2,17,18,19,20)

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Potential Energy
Epot(MMFF94)=77.2578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.217 g/mol  logS: -4.58597  SlogP: 3.6227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162801  Sterimol/B1: 2.51135  Sterimol/B2: 3.42447  Sterimol/B3: 4.90949
  Sterimol/B4: 8.35583  Sterimol/L: 13.1454 
 
 Surface and Volume Properties
  Accessible surface: 502.581  Positive charged surface: 268.336  Negative charged surface: 234.245  Volume: 279.5
  Hydrophobic surface: 439.649  Hydrophilic surface: 62.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.