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IBS-ZINC00184864

 MMsINC code: MMs01731551
Type: Neutral
Formula: C10H6BrN3O
SMILES:   Brc1cc2c3N=CNC(=O)c3[nH]c2cc1
InChI:   InChI=1/C10H6BrN3O/c11-5-1-2-7-6(3-5)8-9(14-7)10(15)13-4-12-8/h1-4,14H,(H,12,13,15)

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Potential Energy
Epot(MMFF94)=12.0431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.082 g/mol  logS: -3.62094  SlogP: 2.3336  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.25856e-07  Sterimol/B1: 2.16559  Sterimol/B2: 2.16641  Sterimol/B3: 3.5192
  Sterimol/B4: 4.79687  Sterimol/L: 12.3255 
 
 Surface and Volume Properties
  Accessible surface: 402.477  Positive charged surface: 186.356  Negative charged surface: 210.31  Volume: 192.875
  Hydrophobic surface: 247.694  Hydrophilic surface: 154.783
 
 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.