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PUBCHEM-ZINC05843797

 MMsINC code: MMs03412311
Type: Neutral
Formula: C10H10N4
SMILES:   N(/Nc1ccccc1)=C(/C(=N)C)\C#N
InChI:   InChI=1/C10H10N4/c1-8(12)10(7-11)14-13-9-5-3-2-4-6-9/h2-6,12-13H,1H3/b12-8-,14-10+

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Potential Energy
Epot(MMFF94)=77.8006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.218 g/mol  logS: -2.45465  SlogP: 2.01775  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00725954  Sterimol/B1: 2.32871  Sterimol/B2: 2.3748  Sterimol/B3: 2.37531
  Sterimol/B4: 6.88004  Sterimol/L: 12.8241 
 
 Surface and Volume Properties
  Accessible surface: 401.933  Positive charged surface: 201.689  Negative charged surface: 200.244  Volume: 189.75
  Hydrophobic surface: 263.896  Hydrophilic surface: 138.037
 
 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.