MMsINC Database Search


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MMsINC code: MMs00597479

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

Oc1cc(O)ccc1C(=O)N\N=C(\C=C\c1ccccc1)/C

InChI:

InChI=1/C17H16N2O3/c1-12(7-8-13-5-3-2-4-6-13)18-19-17(22)15-10-9-14(20)11-16(15)21/h2-11,20-21H,1H3,(H,19,22)/b8-7+,18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.309 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -3.62623	SlogP: 2.9169	Reactive groups: 0

Topological Properties
Globularity: 0.00492258	Sterimol/B1: 2.26169	Sterimol/B2: 2.31303	Sterimol/B3: 2.50038
Sterimol/B4: 8.97504	Sterimol/L: 16.1226

Surface and Volume Properties
Accessible surface: 557.019	Positive charged surface: 299.678	Negative charged surface: 257.342	Volume: 284.625
Hydrophobic surface: 401.341	Hydrophilic surface: 155.678

Pharmacophoric Properties
Hydrogen bond donors: 3	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.