MMsINC Database Search


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MMsINC code: MMs01714024

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O1N=C(NC1c1cc(O)c(OC)cc1)c1ccccc1C

InChI:

InChI=1/C16H16N2O3/c1-10-5-3-4-6-12(10)15-17-16(21-18-15)11-7-8-14(20-2)13(19)9-11/h3-9,16,19H,1-2H3,(H,17,18)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6715 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.71838	SlogP: 2.78492	Reactive groups: 0

Topological Properties
Globularity: 0.099359	Sterimol/B1: 2.36206	Sterimol/B2: 3.12229	Sterimol/B3: 5.4278
Sterimol/B4: 5.57641	Sterimol/L: 15.2451

Surface and Volume Properties
Accessible surface: 519.181	Positive charged surface: 329.197	Negative charged surface: 189.984	Volume: 271
Hydrophobic surface: 409.881	Hydrophilic surface: 109.3

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.