MMsINC Database Search


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MMsINC code: MMs03837771

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

O(C)c1cc(NC(=O)\C(=C\c2cc(O)ccc2)\C#N)ccc1

InChI:

InChI=1/C17H14N2O3/c1-22-16-7-3-5-14(10-16)19-17(21)13(11-18)8-12-4-2-6-15(20)9-12/h2-10,20H,1H3,(H,19,21)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9836 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -3.93608	SlogP: 2.94648	Reactive groups: 0

Topological Properties
Globularity: 0.0847687	Sterimol/B1: 2.33255	Sterimol/B2: 2.46873	Sterimol/B3: 4.85074
Sterimol/B4: 9.46799	Sterimol/L: 13.5383

Surface and Volume Properties
Accessible surface: 545.855	Positive charged surface: 337.797	Negative charged surface: 208.057	Volume: 279.875
Hydrophobic surface: 392.492	Hydrophilic surface: 153.363

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.