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PUBCHEM-ZINC06910322

 MMsINC code: MMs03900349
Type: Neutral
Formula: C9H11BrN2O
SMILES:   Brc1cccnc1NC(=O)CCC
InChI:   InChI=1/C9H11BrN2O/c1-2-4-8(13)12-9-7(10)5-3-6-11-9/h3,5-6H,2,4H2,1H3,(H,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.104 g/mol  logS: -2.45483  SlogP: 2.5827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184797  Sterimol/B1: 2.37464  Sterimol/B2: 2.37613  Sterimol/B3: 4.04712
  Sterimol/B4: 5.25651  Sterimol/L: 13.3718 
 
 Surface and Volume Properties
  Accessible surface: 416.836  Positive charged surface: 243.241  Negative charged surface: 173.595  Volume: 196
  Hydrophobic surface: 345.272  Hydrophilic surface: 71.564
 
 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.