MMsINC Database Search


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MMsINC code: MMs01440118

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O1N=C(NC1c1cc(OC)c(OC)cc1)c1ccccc1

InChI:

InChI=1/C16H16N2O3/c1-19-13-9-8-12(10-14(13)20-2)16-17-15(18-21-16)11-6-4-3-5-7-11/h3-10,16H,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)=95.2245 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.65679	SlogP: 2.7795	Reactive groups: 0

Topological Properties
Globularity: 0.0573568	Sterimol/B1: 2.04709	Sterimol/B2: 3.28909	Sterimol/B3: 3.94425
Sterimol/B4: 7.49815	Sterimol/L: 15.9823

Surface and Volume Properties
Accessible surface: 536.425	Positive charged surface: 352.028	Negative charged surface: 184.398	Volume: 271.25
Hydrophobic surface: 454.431	Hydrophilic surface: 81.994

Pharmacophoric Properties
Hydrogen bond donors: 1	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.