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CHEMBLOCK-ZINC04321967

 MMsINC code: MMs00547298
Type: Neutral
Formula: C23H15N5
SMILES:   n1n(c(N)c(C#N)c1/C(=C\c1c2c(ccc1)cccc2)/C#N)-c1ccccc1
InChI:   InChI=1/C23H15N5/c24-14-18(13-17-9-6-8-16-7-4-5-12-20(16)17)22-21(15-25)23(26)28(27-22)19-10-2-1-3-11-19/h1-13H,26H2/b18-13+

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Potential Energy
Epot(MMFF94)=144.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.408 g/mol  logS: -6.5869  SlogP: 4.54357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253402  Sterimol/B1: 2.58961  Sterimol/B2: 2.92837  Sterimol/B3: 3.71272
  Sterimol/B4: 9.04454  Sterimol/L: 17.1992 
 
 Surface and Volume Properties
  Accessible surface: 623.957  Positive charged surface: 302.201  Negative charged surface: 310.576  Volume: 352.75
  Hydrophobic surface: 465.643  Hydrophilic surface: 158.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.