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ASINEX-ZINC00033120

 MMsINC code: MMs00060702
Type: Neutral
Formula: C10H8BrN5
SMILES:   Brc1ccc(cc1)C=1Nn2c(nnc2C)N=1
InChI:   InChI=1/C10H8BrN5/c1-6-13-14-10-12-9(15-16(6)10)7-2-4-8(11)5-3-7/h2-5H,1H3,(H,12,14,15)

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Potential Energy
Epot(MMFF94)=71.0868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.113 g/mol  logS: -3.88733  SlogP: 1.98442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0060834  Sterimol/B1: 2.16673  Sterimol/B2: 2.51227  Sterimol/B3: 2.93875
  Sterimol/B4: 5.09922  Sterimol/L: 15.0192 
 
 Surface and Volume Properties
  Accessible surface: 431.507  Positive charged surface: 189.005  Negative charged surface: 242.502  Volume: 212.75
  Hydrophobic surface: 318.501  Hydrophilic surface: 113.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.