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AURORAFEINCHEMIE-ZINC06665944

 MMsINC code: MMs00478249
Type: Neutral
Formula: C17H14N4
SMILES:   n1nc(N\N=C\c2ccccc2)ccc1-c1ccccc1
InChI:   InChI=1/C17H14N4/c1-3-7-14(8-4-1)13-18-20-17-12-11-16(19-21-17)15-9-5-2-6-10-15/h1-13H,(H,20,21)/b18-13+

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Potential Energy
Epot(MMFF94)=100.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.327 g/mol  logS: -4.44803  SlogP: 3.5896  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.36983e-07  Sterimol/B1: 2.09986  Sterimol/B2: 2.10047  Sterimol/B3: 3.07249
  Sterimol/B4: 6.37388  Sterimol/L: 18.497 
 
 Surface and Volume Properties
  Accessible surface: 544.533  Positive charged surface: 287.351  Negative charged surface: 251.646  Volume: 276.375
  Hydrophobic surface: 455.587  Hydrophilic surface: 88.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.