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ASINEX-ZINC01631654

 MMsINC code: MMs00255510
Type: Neutral
Formula: C6H3Br2N3O
SMILES:   Brc1c2N=C(Br)NC(=O)c2[nH]c1
InChI:   InChI=1/C6H3Br2N3O/c7-2-1-9-4-3(2)10-6(8)11-5(4)12/h1,9H,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=-7.77821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.918 g/mol  logS: -3.02747  SlogP: 1.903  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.43463e-07  Sterimol/B1: 2.16575  Sterimol/B2: 2.16631  Sterimol/B3: 4.10931
  Sterimol/B4: 5.0639  Sterimol/L: 10.65 
 
 Surface and Volume Properties
  Accessible surface: 369.607  Positive charged surface: 102.941  Negative charged surface: 266.665  Volume: 172.375
  Hydrophobic surface: 224.485  Hydrophilic surface: 145.122
 
 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.