MMsINC Database Search


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MMsINC code: MMs00456930

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

O=C1N(C)C(C(C(O)=O)=C(N1C)C)c1ccccc1

InChI:

InChI=1/C14H16N2O3/c1-9-11(13(17)18)12(10-7-5-4-6-8-10)16(3)14(19)15(9)2/h4-8,12H,1-3H3,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7133 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -1.89325	SlogP: 2.179	Reactive groups: 0

Topological Properties
Globularity: 0.210851	Sterimol/B1: 3.15798	Sterimol/B2: 3.89627	Sterimol/B3: 3.97086
Sterimol/B4: 6.79506	Sterimol/L: 12.1132

Surface and Volume Properties
Accessible surface: 454.567	Positive charged surface: 320.348	Negative charged surface: 134.218	Volume: 247.125
Hydrophobic surface: 355.877	Hydrophilic surface: 98.69

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

MMs00456931
AURORAFEINCHEMIE-ZINC03846949