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NCID-ZINC00967315

 MMsINC code: MMs02218106
Type: Neutral
Formula: C3H3BrN2
SMILES:   Brc1cn[nH]c1
InChI:   InChI=1/C3H3BrN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.975 g/mol  logS: -0.91131  SlogP: 1.1722  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.25275e-07  Sterimol/B1: 2.16599  Sterimol/B2: 2.16601  Sterimol/B3: 2.85078
  Sterimol/B4: 4.1692  Sterimol/L: 8.05509 
 
 Surface and Volume Properties
  Accessible surface: 254.645  Positive charged surface: 107.942  Negative charged surface: 146.703  Volume: 95.5
  Hydrophobic surface: 164.907  Hydrophilic surface: 89.738
 
 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.