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MAYBRIDGE-ZINC00165348

 MMsINC code: MMs02144983
Type: Neutral
Formula: C12H8N6
SMILES:   [nH]1nc(cc1NN=C(C#N)C#N)-c1ccccc1
InChI:   InChI=1/C12H8N6/c13-7-10(8-14)15-17-12-6-11(16-18-12)9-4-2-1-3-5-9/h1-6H,(H2,16,17,18)

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Potential Energy
Epot(MMFF94)=73.2717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.238 g/mol  logS: -3.43503  SlogP: 1.89177  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.18965e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09858  Sterimol/B3: 4.12365
  Sterimol/B4: 4.18958  Sterimol/L: 16.4524 
 
 Surface and Volume Properties
  Accessible surface: 473.219  Positive charged surface: 224.641  Negative charged surface: 248.578  Volume: 222.5
  Hydrophobic surface: 229.449  Hydrophilic surface: 243.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.