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ASINEX-ZINC00841935

 MMsINC code: MMs00188241
Type: Neutral
Formula: C20H15ClN4O2
SMILES:   Clc1cc(-n2nc(c3c2OC(N)=C(C#N)C3c2cc(O)ccc2)C)ccc1
InChI:   InChI=1/C20H15ClN4O2/c1-11-17-18(12-4-2-7-15(26)8-12)16(10-22)19(23)27-20(17)25(24-11)14-6-3-5-13(21)9-14/h2-9,18,26H,23H2,1H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=90.4342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.819 g/mol  logS: -5.43835  SlogP: 3.7579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140548  Sterimol/B1: 2.51234  Sterimol/B2: 2.56998  Sterimol/B3: 6.78561
  Sterimol/B4: 8.25597  Sterimol/L: 16.1841 
 
 Surface and Volume Properties
  Accessible surface: 607.783  Positive charged surface: 298.422  Negative charged surface: 309.361  Volume: 341.875
  Hydrophobic surface: 427.16  Hydrophilic surface: 180.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.