MMsINC Database Search


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MMsINC code: MMs00413331

Type: Neutral
Formula: C₂₂H₁₅N₃O₃

SMILES:

o1c(ccc1\C=C(/C#N)\c1[nH]c2c(n1)cccc2)-c1ccccc1C(OC)=O

InChI:

InChI=1/C22H15N3O3/c1-27-22(26)17-7-3-2-6-16(17)20-11-10-15(28-20)12-14(13-23)21-24-18-8-4-5-9-19(18)25-21/h2-12H,1H3,(H,24,25)/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7326 kcal/mol

Physical Properties
Molecular Weight: 369.38 g/mol	logS: -6.79912	SlogP: 4.67368	Reactive groups: 0

Topological Properties
Globularity: 0.0518286	Sterimol/B1: 2.47245	Sterimol/B2: 2.5207	Sterimol/B3: 5.00893
Sterimol/B4: 8.55378	Sterimol/L: 18.5818

Surface and Volume Properties
Accessible surface: 623.104	Positive charged surface: 372.242	Negative charged surface: 250.862	Volume: 346.5
Hydrophobic surface: 531.241	Hydrophilic surface: 91.863

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.