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PUBCHEM-ZINC00967346

 MMsINC code: MMs02746008
Type: Neutral
Formula: C3H3BrN2
SMILES:   Brc1n[nH]cc1
InChI:   InChI=1/C3H3BrN2/c4-3-1-2-5-6-3/h1-2H,(H,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.4796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.975 g/mol  logS: -1.22257  SlogP: 1.1722  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.83478e-07  Sterimol/B1: 2.16527  Sterimol/B2: 2.16673  Sterimol/B3: 2.47243
  Sterimol/B4: 4.13275  Sterimol/L: 8.36148 
 
 Surface and Volume Properties
  Accessible surface: 259.015  Positive charged surface: 86.9781  Negative charged surface: 172.037  Volume: 96.875
  Hydrophobic surface: 160.656  Hydrophilic surface: 98.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.