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IBS-ZINC00377375

 MMsINC code: MMs01735417
Type: Neutral
Formula: C18H15N5O2
SMILES:   O1c2n[nH]c(c2C(C(C#N)=C1N)c1c2c(ncc1)cccc2)COC
InChI:   InChI=1/C18H15N5O2/c1-24-9-14-16-15(12(8-19)17(20)25-18(16)23-22-14)11-6-7-21-13-5-3-2-4-10(11)13/h2-7,15H,9,20H2,1H3,(H,22,23)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=83.5441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.351 g/mol  logS: -3.89241  SlogP: 2.58888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249935  Sterimol/B1: 2.42323  Sterimol/B2: 4.00821  Sterimol/B3: 5.18911
  Sterimol/B4: 8.47193  Sterimol/L: 12.4018 
 
 Surface and Volume Properties
  Accessible surface: 541.956  Positive charged surface: 357.38  Negative charged surface: 183.718  Volume: 304.25
  Hydrophobic surface: 321.485  Hydrophilic surface: 220.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.