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ASINEX-ZINC00535139

 MMsINC code: MMs00138475
Type: Neutral
Formula: C18H15N5O
SMILES:   O1c2n[nH]c(c2C(C(C#N)=C1N)c1c2c(ncc1)cccc2)CC
InChI:   InChI=1/C18H15N5O/c1-2-13-16-15(12(9-19)17(20)24-18(16)23-22-13)11-7-8-21-14-6-4-3-5-10(11)14/h3-8,15H,2,20H2,1H3,(H,22,23)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=85.5784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.352 g/mol  logS: -4.13845  SlogP: 2.73845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272919  Sterimol/B1: 2.84484  Sterimol/B2: 4.49251  Sterimol/B3: 4.75828
  Sterimol/B4: 8.09938  Sterimol/L: 12.9985 
 
 Surface and Volume Properties
  Accessible surface: 507.124  Positive charged surface: 316.626  Negative charged surface: 189.529  Volume: 295.875
  Hydrophobic surface: 285.326  Hydrophilic surface: 221.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.