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ALFAAESAR-ZINC04002614

 MMsINC code: MMs00024480
Type: Neutral
Formula: C4H3BrN2O
SMILES:   BrC=1C=NC(=O)NC=1
InChI:   InChI=1/C4H3BrN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.2762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.985 g/mol  logS: -1.52688  SlogP: 1.1256  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.2528e-07  Sterimol/B1: 2.16597  Sterimol/B2: 2.16603  Sterimol/B3: 2.25017
  Sterimol/B4: 4.83125  Sterimol/L: 9.49713 
 
 Surface and Volume Properties
  Accessible surface: 278.172  Positive charged surface: 108.774  Negative charged surface: 169.398  Volume: 113.25
  Hydrophobic surface: 152.608  Hydrophilic surface: 125.564
 
 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.