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VITASM-ZINC04739910

 MMsINC code: MMs03963224
Type: Neutral
Formula: C19H17N3O4
SMILES:   O(C)c1cc(cc(OC)c1O)\C=C(/C#N)\c1[nH]c2c(n1)cc(OC)cc2
InChI:   InChI=1/C19H17N3O4/c1-24-13-4-5-14-15(9-13)22-19(21-14)12(10-20)6-11-7-16(25-2)18(23)17(8-11)26-3/h4-9,23H,1-3H3,(H,21,22)/b12-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.362 g/mol  logS: -4.05983  SlogP: 3.35848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177901  Sterimol/B1: 3.0225  Sterimol/B2: 3.1037  Sterimol/B3: 6.07142
  Sterimol/B4: 9.47053  Sterimol/L: 14.5947 
 
 Surface and Volume Properties
  Accessible surface: 584.836  Positive charged surface: 416.501  Negative charged surface: 168.335  Volume: 325.5
  Hydrophobic surface: 418.144  Hydrophilic surface: 166.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.