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IBS-ZINC02224835

 MMsINC code: MMs01808199
Type: Neutral
Formula: C15H16N2O3
SMILES:   O1C(=O)/C(/N=C1\C=C\c1ccc(OC)cc1)=C/N(C)C
InChI:   InChI=1/C15H16N2O3/c1-17(2)10-13-15(18)20-14(16-13)9-6-11-4-7-12(19-3)8-5-11/h4-10H,1-3H3/b9-6+,13-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.304 g/mol  logS: -3.50995  SlogP: 2.0667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0070895  Sterimol/B1: 2.15103  Sterimol/B2: 2.38548  Sterimol/B3: 2.69428
  Sterimol/B4: 6.87121  Sterimol/L: 17.6242 
 
 Surface and Volume Properties
  Accessible surface: 536.305  Positive charged surface: 374.998  Negative charged surface: 161.307  Volume: 266.375
  Hydrophobic surface: 446.425  Hydrophilic surface: 89.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.