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PUBCHEM-ZINC00330878

 MMsINC code: MMs02656568
Type: Neutral
Formula: C6H5BrN2O
SMILES:   Brc1ncccc1C(=O)N
InChI:   InChI=1/C6H5BrN2O/c7-5-4(6(8)10)2-1-3-9-5/h1-3H,(H2,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.023 g/mol  logS: -1.78051  SlogP: 0.943  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.81282e-07  Sterimol/B1: 2.16404  Sterimol/B2: 2.16796  Sterimol/B3: 2.43964
  Sterimol/B4: 6.34194  Sterimol/L: 9.80075 
 
 Surface and Volume Properties
  Accessible surface: 313.009  Positive charged surface: 154.082  Negative charged surface: 158.927  Volume: 143.375
  Hydrophobic surface: 207.232  Hydrophilic surface: 105.777
 
 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.