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CHEMBRIDGE-ZINC02995761

 MMsINC code: MMs00748331
Type: Neutral
Formula: C10H13BrN2O
SMILES:   Brc1ccc(nc1)NC(=O)CCCC
InChI:   InChI=1/C10H13BrN2O/c1-2-3-4-10(14)13-9-6-5-8(11)7-12-9/h5-7H,2-4H2,1H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=24.3872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.131 g/mol  logS: -2.97005  SlogP: 2.9728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181161  Sterimol/B1: 2.37977  Sterimol/B2: 2.46366  Sterimol/B3: 3.40272
  Sterimol/B4: 4.44047  Sterimol/L: 16.0287 
 
 Surface and Volume Properties
  Accessible surface: 452.449  Positive charged surface: 267.826  Negative charged surface: 184.623  Volume: 214.375
  Hydrophobic surface: 369.577  Hydrophilic surface: 82.872
 
 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.