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NCID-ZINC01756157

 MMsINC code: MMs02364709
Type: Neutral
Formula: C3H2Br2N2
SMILES:   Brc1cn[nH]c1Br
InChI:   InChI=1/C3H2Br2N2/c4-2-1-6-7-3(2)5/h1H,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.4242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.871 g/mol  logS: -2.31296  SlogP: 1.9347  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.19016e-07  Sterimol/B1: 2.1647  Sterimol/B2: 2.16783  Sterimol/B3: 2.84764
  Sterimol/B4: 5.09155  Sterimol/L: 7.96081 
 
 Surface and Volume Properties
  Accessible surface: 287.373  Positive charged surface: 81.4517  Negative charged surface: 205.922  Volume: 122.875
  Hydrophobic surface: 227.685  Hydrophilic surface: 59.688
 
 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.