MMsINC Database Search


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MMsINC code: MMs00605110

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

O(CC(=O)N)c1ccc(cc1)\C=C(\C#N)/c1ccccc1

InChI:

InChI=1/C17H14N2O2/c18-11-15(14-4-2-1-3-5-14)10-13-6-8-16(9-7-13)21-12-17(19)20/h1-10H,12H2,(H2,19,20)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0412 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -4.34806	SlogP: 2.61488	Reactive groups: 0

Topological Properties
Globularity: 0.0427703	Sterimol/B1: 3.58037	Sterimol/B2: 3.74588	Sterimol/B3: 3.94894
Sterimol/B4: 4.8887	Sterimol/L: 18.2964

Surface and Volume Properties
Accessible surface: 539.839	Positive charged surface: 302.186	Negative charged surface: 237.653	Volume: 271.25
Hydrophobic surface: 364.62	Hydrophilic surface: 175.219

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.