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PUBCHEM-ZINC00334533

 MMsINC code: MMs02657423
Type: Neutral
Formula: C7H7BrN2O
SMILES:   Brc1cccnc1NC(=O)C
InChI:   InChI=1/C7H7BrN2O/c1-5(11)10-7-6(8)3-2-4-9-7/h2-4H,1H3,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.05 g/mol  logS: -1.73784  SlogP: 1.8025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133689  Sterimol/B1: 2.16703  Sterimol/B2: 2.51215  Sterimol/B3: 3.86524
  Sterimol/B4: 5.28719  Sterimol/L: 10.9573 
 
 Surface and Volume Properties
  Accessible surface: 356.147  Positive charged surface: 181.665  Negative charged surface: 174.482  Volume: 160.75
  Hydrophobic surface: 298.395  Hydrophilic surface: 57.752
 
 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.