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NCID-ZINC04720867

 MMsINC code: MMs02396757
Type: Neutral
Formula: C7H11BrN2O2
SMILES:   BrC1CN(CCC)C(=O)NC1=O
InChI:   InChI=1/C7H11BrN2O2/c1-2-3-10-4-5(8)6(11)9-7(10)12/h5H,2-4H2,1H3,(H,9,11,12)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-10.7033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.081 g/mol  logS: -1.657  SlogP: 1.1316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908403  Sterimol/B1: 2.63698  Sterimol/B2: 2.96536  Sterimol/B3: 4.18777
  Sterimol/B4: 4.29453  Sterimol/L: 11.5151 
 
 Surface and Volume Properties
  Accessible surface: 377.66  Positive charged surface: 207.367  Negative charged surface: 170.293  Volume: 176.625
  Hydrophobic surface: 163.12  Hydrophilic surface: 214.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.