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ACROSORGANICS-ZINC00967319

 MMsINC code: MMs00008317
Type: Neutral
Formula: C4H4BrN3
SMILES:   Brc1cnc(nc1)N
InChI:   InChI=1/C4H4BrN3/c5-3-1-7-4(6)8-2-3/h1-2H,(H2,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.3904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.001 g/mol  logS: -1.70075  SlogP: 0.8213  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.1278e-07  Sterimol/B1: 2.16593  Sterimol/B2: 2.16607  Sterimol/B3: 2.43006
  Sterimol/B4: 4.81575  Sterimol/L: 10.0637 
 
 Surface and Volume Properties
  Accessible surface: 289.548  Positive charged surface: 159.506  Negative charged surface: 130.042  Volume: 118.375
  Hydrophobic surface: 179.556  Hydrophilic surface: 109.992
 
 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.