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IBS-ZINC05054037

 MMsINC code: MMs01919652
Type: Neutral
Formula: C26H19N5O
SMILES:   O(C)c1cc(ccc1)-c1nn(cc1\C=C(\C#N)/c1[nH]c2c(n1)cccc2)-c1cccc
c1
InChI:   InChI=1/C26H19N5O/c1-32-22-11-7-8-18(15-22)25-20(17-31(30-25)21-9-3-2-4-10-21)14-19(16-27)26-28-23-12-5-6-13-24(23)29-26/h2-15,17H,1H3,(H,28,29)/b19-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.472 g/mol  logS: -6.87011  SlogP: 5.48838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984475  Sterimol/B1: 3.64355  Sterimol/B2: 5.3537  Sterimol/B3: 6.56861
  Sterimol/B4: 7.71086  Sterimol/L: 17.459 
 
 Surface and Volume Properties
  Accessible surface: 689.745  Positive charged surface: 397.757  Negative charged surface: 291.987  Volume: 405.25
  Hydrophobic surface: 561.603  Hydrophilic surface: 128.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.