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ASINEX-ZINC00123646

 MMsINC code: MMs00078823
Type: Neutral
Formula: C11H9N3O3
SMILES:   o1cccc1C(=O)NNC(=O)c1cccnc1
InChI:   InChI=1/C11H9N3O3/c15-10(8-3-1-5-12-7-8)13-14-11(16)9-4-2-6-17-9/h1-7H,(H,13,15)(H,14,16)

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Potential Energy
Epot(MMFF94)=61.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.211 g/mol  logS: -2.07683  SlogP: 0.7494  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.40598e-07  Sterimol/B1: 2.09701  Sterimol/B2: 2.09848  Sterimol/B3: 3.03896
  Sterimol/B4: 4.23436  Sterimol/L: 15.936 
 
 Surface and Volume Properties
  Accessible surface: 438.588  Positive charged surface: 244.026  Negative charged surface: 194.562  Volume: 208.625
  Hydrophobic surface: 316.548  Hydrophilic surface: 122.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.