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CHEMBLOCK-ZINC00081923

 MMsINC code: MMs00494829
Type: Neutral
Formula: C18H20N4O3
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1ccc(O)cc1OCC)CCC
InChI:   InChI=1/C18H20N4O3/c1-3-5-13-16-15(11-7-6-10(23)8-14(11)24-4-2)12(9-19)17(20)25-18(16)22-21-13/h6-8,15,23H,3-5,20H2,1-2H3,(H,21,22)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=64.2652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.383 g/mol  logS: -4.08077  SlogP: 2.68465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.353677  Sterimol/B1: 2.59726  Sterimol/B2: 4.1147  Sterimol/B3: 5.58022
  Sterimol/B4: 9.27085  Sterimol/L: 12.8626 
 
 Surface and Volume Properties
  Accessible surface: 556.284  Positive charged surface: 354.569  Negative charged surface: 201.715  Volume: 322.625
  Hydrophobic surface: 289.462  Hydrophilic surface: 266.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.