MMsINC Database Search


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MMsINC code: MMs00738972

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O(CC=C)c1ccc(cc1)C(=O)N\N=C\c1ccccc1O

InChI:

InChI=1/C17H16N2O3/c1-2-11-22-15-9-7-13(8-10-15)17(21)19-18-12-14-5-3-4-6-16(14)20/h2-10,12,20H,1,11H2,(H,19,21)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.398 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -3.72281	SlogP: 2.7209	Reactive groups: 0

Topological Properties
Globularity: 0.00497848	Sterimol/B1: 2.10142	Sterimol/B2: 2.82554	Sterimol/B3: 3.09684
Sterimol/B4: 6.10393	Sterimol/L: 20.5859

Surface and Volume Properties
Accessible surface: 568.776	Positive charged surface: 334.478	Negative charged surface: 234.298	Volume: 287.625
Hydrophobic surface: 396.641	Hydrophilic surface: 172.135

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.