MMsINC Database Search


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MMsINC code: MMs02254492

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

O(C(=O)C(=C(C#N)c1c2c([nH]c1)cccc2)C(OCC)=O)CC

InChI:

InChI=1/C17H16N2O4/c1-3-22-16(20)15(17(21)23-4-2)12(9-18)13-10-19-14-8-6-5-7-11(13)14/h5-8,10,19H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1471 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -4.02147	SlogP: 2.57128	Reactive groups: 0

Topological Properties
Globularity: 0.113725	Sterimol/B1: 3.91064	Sterimol/B2: 4.83905	Sterimol/B3: 4.8821
Sterimol/B4: 6.78115	Sterimol/L: 15.4234

Surface and Volume Properties
Accessible surface: 563.104	Positive charged surface: 358.078	Negative charged surface: 202.161	Volume: 297
Hydrophobic surface: 374.461	Hydrophilic surface: 188.643

Pharmacophoric Properties
Hydrogen bond donors: 1	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.