MMsINC Database Search


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MMsINC code: MMs00815089

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O=C1NC(=CC(C)=C1C(=O)\C(=C/c1cccnc1)\C)C

InChI:

InChI=1/C16H16N2O2/c1-10-7-12(3)18-16(20)14(10)15(19)11(2)8-13-5-4-6-17-9-13/h4-9H,1-3H3,(H,18,20)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.444 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -2.70037	SlogP: 2.4041	Reactive groups: 1

Topological Properties
Globularity: 0.0490769	Sterimol/B1: 2.08553	Sterimol/B2: 2.34737	Sterimol/B3: 4.05742
Sterimol/B4: 6.63017	Sterimol/L: 15.7067

Surface and Volume Properties
Accessible surface: 497.859	Positive charged surface: 307.166	Negative charged surface: 190.693	Volume: 263.25
Hydrophobic surface: 401.498	Hydrophilic surface: 96.361

Pharmacophoric Properties
Hydrogen bond donors: 1	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.