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CHEMDIV-ZINC00028526

 MMsINC code: MMs00829284
Type: Neutral
Formula: C10H8BrN3O
SMILES:   Brc1cc(NC(=O)c2n[nH]cc2)ccc1
InChI:   InChI=1/C10H8BrN3O/c11-7-2-1-3-8(6-7)13-10(15)9-4-5-12-14-9/h1-6H,(H,12,14)(H,13,15)

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Potential Energy
Epot(MMFF94)=50.7087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.098 g/mol  logS: -3.03422  SlogP: 2.4245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165896  Sterimol/B1: 2.13617  Sterimol/B2: 2.4957  Sterimol/B3: 3.13202
  Sterimol/B4: 5.77145  Sterimol/L: 14.1431 
 
 Surface and Volume Properties
  Accessible surface: 428.35  Positive charged surface: 188.986  Negative charged surface: 239.364  Volume: 203.875
  Hydrophobic surface: 290.743  Hydrophilic surface: 137.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.