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ASINEX-ZINC00295511

 MMsINC code: MMs00111954
Type: Neutral
Formula: C9H7Br2N3
SMILES:   Brc1c(n[nH]c1N)-c1ccc(Br)cc1
InChI:   InChI=1/C9H7Br2N3/c10-6-3-1-5(2-4-6)8-7(11)9(12)14-13-8/h1-4H,(H3,12,13,14)

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Potential Energy
Epot(MMFF94)=56.6955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.984 g/mol  logS: -4.42902  SlogP: 3.1839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021109  Sterimol/B1: 2.4566  Sterimol/B2: 2.74334  Sterimol/B3: 2.76408
  Sterimol/B4: 5.72414  Sterimol/L: 13.8063 
 
 Surface and Volume Properties
  Accessible surface: 420.102  Positive charged surface: 155.882  Negative charged surface: 264.22  Volume: 210.625
  Hydrophobic surface: 302.828  Hydrophilic surface: 117.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.