MMsINC Database Search


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MMsINC code: MMs03005911

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

Oc1cc(ccc1O)C(=O)NNC(=C)c1ccc(cc1)C

InChI:

InChI=1/C16H16N2O3/c1-10-3-5-12(6-4-10)11(2)17-18-16(21)13-7-8-14(19)15(20)9-13/h3-9,17,19-20H,2H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.157 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.308	SlogP: 2.31152	Reactive groups: 1

Topological Properties
Globularity: 0.00351111	Sterimol/B1: 2.09868	Sterimol/B2: 2.50791	Sterimol/B3: 3.13549
Sterimol/B4: 5.06646	Sterimol/L: 18.0977

Surface and Volume Properties
Accessible surface: 540.054	Positive charged surface: 286.939	Negative charged surface: 253.115	Volume: 273.625
Hydrophobic surface: 353.598	Hydrophilic surface: 186.456

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.