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PUBCHEM-ZINC06910332

 MMsINC code: MMs03900354
Type: Neutral
Formula: C10H13BrN2O
SMILES:   Brc1cccnc1NC(=O)CCCC
InChI:   InChI=1/C10H13BrN2O/c1-2-3-6-9(14)13-10-8(11)5-4-7-12-10/h4-5,7H,2-3,6H2,1H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=28.8318 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: 0.0181705  Sterimol/B1: 2.37519  Sterimol/B2: 2.37579  Sterimol/B3: 3.57094
  Sterimol/B4: 5.76936  Sterimol/L: 14.6096 
 
 Surface and Volume Properties
  Accessible surface: 447.611  Positive charged surface: 270.923  Negative charged surface: 176.688  Volume: 212.625
  Hydrophobic surface: 377.211  Hydrophilic surface: 70.4
 
 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.