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ASINEX-ZINC00716930

 MMsINC code: MMs00152849
Type: Neutral
Formula: C21H18N4O2
SMILES:   O1c2n(nc(c2C(C(C#N)=C1N)c1cc(OC)ccc1)C)-c1ccccc1
InChI:   InChI=1/C21H18N4O2/c1-13-18-19(14-7-6-10-16(11-14)26-2)17(12-22)20(23)27-21(18)25(24-13)15-8-4-3-5-9-15/h3-11,19H,23H2,1-2H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=102.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.401 g/mol  logS: -5.11639  SlogP: 3.4075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135417  Sterimol/B1: 2.31932  Sterimol/B2: 2.45071  Sterimol/B3: 6.19392
  Sterimol/B4: 8.37593  Sterimol/L: 17.5152 
 
 Surface and Volume Properties
  Accessible surface: 609.44  Positive charged surface: 366.776  Negative charged surface: 242.665  Volume: 341.75
  Hydrophobic surface: 469.354  Hydrophilic surface: 140.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.