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PUBCHEM-ZINC00260429

 MMsINC code: MMs02647215
Type: Neutral
Formula: C7H9BrN2O2
SMILES:   BrC=1C(=O)N(C)C(=O)N(C)C=1C
InChI:   InChI=1/C7H9BrN2O2/c1-4-5(8)6(11)10(3)7(12)9(4)2/h1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.3158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.065 g/mol  logS: -1.66631  SlogP: 1.2455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470849  Sterimol/B1: 2.37637  Sterimol/B2: 2.50589  Sterimol/B3: 4.72869
  Sterimol/B4: 4.99495  Sterimol/L: 9.62124 
 
 Surface and Volume Properties
  Accessible surface: 355.859  Positive charged surface: 206.389  Negative charged surface: 149.47  Volume: 171.5
  Hydrophobic surface: 289.574  Hydrophilic surface: 66.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.