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IBS-ZINC01274709

 MMsINC code: MMs01765558
Type: Neutral
Formula: C25H19N5O2
SMILES:   O1c2n[nH]c(c2C(C(C#N)=C1N)c1ccncc1)-c1ccc(OCc2ccccc2)cc1
InChI:   InChI=1/C25H19N5O2/c26-14-20-21(17-10-12-28-13-11-17)22-23(29-30-25(22)32-24(20)27)18-6-8-19(9-7-18)31-15-16-4-2-1-3-5-16/h1-13,21H,15,27H2,(H,29,30)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.46 g/mol  logS: -5.99007  SlogP: 4.53528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090392  Sterimol/B1: 4.47431  Sterimol/B2: 4.73358  Sterimol/B3: 4.83289
  Sterimol/B4: 5.72526  Sterimol/L: 19.377 
 
 Surface and Volume Properties
  Accessible surface: 687.696  Positive charged surface: 414.996  Negative charged surface: 272.7  Volume: 394.625
  Hydrophobic surface: 469.648  Hydrophilic surface: 218.048
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.