MMsINC Database Search


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MMsINC code: MMs00064532

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

O1C(=C(C(OCC)=O)C(C(C#N)=C1N)c1cccnc1)c1ccccc1

InChI:

InChI=1/C20H17N3O3/c1-2-25-20(24)17-16(14-9-6-10-23-12-14)15(11-21)19(22)26-18(17)13-7-4-3-5-8-13/h3-10,12,16H,2,22H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3739 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -4.31613	SlogP: 2.86368	Reactive groups: 0

Topological Properties
Globularity: 0.269144	Sterimol/B1: 2.54352	Sterimol/B2: 3.5094	Sterimol/B3: 5.92262
Sterimol/B4: 10.4315	Sterimol/L: 13.9175

Surface and Volume Properties
Accessible surface: 587.06	Positive charged surface: 381.377	Negative charged surface: 205.683	Volume: 328.125
Hydrophobic surface: 416.226	Hydrophilic surface: 170.834

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.