MMsINC Database Search


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MMsINC code: MMs00931861

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O=C1N(C=C(c2c1n(c1c2cccc1)C)C(O)=O)CCOC

InChI:

InChI=1/C16H16N2O4/c1-17-12-6-4-3-5-10(12)13-11(16(20)21)9-18(7-8-22-2)15(19)14(13)17/h3-6,9H,7-8H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4049 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -2.30489	SlogP: 2.0652	Reactive groups: 0

Topological Properties
Globularity: 0.0939299	Sterimol/B1: 1.969	Sterimol/B2: 3.3187	Sterimol/B3: 4.13541
Sterimol/B4: 9.11101	Sterimol/L: 14.731

Surface and Volume Properties
Accessible surface: 519.648	Positive charged surface: 369.692	Negative charged surface: 144.116	Volume: 278
Hydrophobic surface: 406.629	Hydrophilic surface: 113.019

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00931862
CHEMDIV-ZINC04192724