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APOLLO-ZINC00093115

 MMsINC code: MMs00042626
Type: Neutral
Formula: C11H10N4
SMILES:   n1n(c(N)c(c1)C#N)-c1ccc(cc1)C
InChI:   InChI=1/C11H10N4/c1-8-2-4-10(5-3-8)15-11(13)9(6-12)7-14-15/h2-5,7H,13H2,1H3

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Potential Energy
Epot(MMFF94)=76.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.229 g/mol  logS: -2.39578  SlogP: 1.6346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264023  Sterimol/B1: 2.42321  Sterimol/B2: 2.59923  Sterimol/B3: 3.42655
  Sterimol/B4: 4.04596  Sterimol/L: 14.005 
 
 Surface and Volume Properties
  Accessible surface: 415.513  Positive charged surface: 236.527  Negative charged surface: 178.986  Volume: 195.25
  Hydrophobic surface: 279.582  Hydrophilic surface: 135.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.