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KEYORGANICS-ZINC04038467

 MMsINC code: MMs02117910
Type: Neutral
Formula: C6H7BrN2O
SMILES:   Brc1cc([nH]c1)C(=O)NC
InChI:   InChI=1/C6H7BrN2O/c1-8-6(10)5-2-4(7)3-9-5/h2-3,9H,1H3,(H,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.915479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.039 g/mol  logS: -1.21754  SlogP: 1.1368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147387  Sterimol/B1: 2.37461  Sterimol/B2: 2.37578  Sterimol/B3: 3.31126
  Sterimol/B4: 3.66016  Sterimol/L: 12.0499 
 
 Surface and Volume Properties
  Accessible surface: 346.224  Positive charged surface: 174.762  Negative charged surface: 171.462  Volume: 151.75
  Hydrophobic surface: 242.215  Hydrophilic surface: 104.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.