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MMsINC code: MMs00256060

Type: Neutral
Formula: C₁₄H₁₄N₂O₃

SMILES:

OC(=O)\C=C\C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H14N2O3/c17-13(5-6-14(18)19)15-8-7-10-9-16-12-4-2-1-3-11(10)12/h1-6,9,16H,7-8H2,(H,15,17)(H,18,19)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.4325 kcal/mol

Physical Properties
Molecular Weight: 258.277 g/mol	logS: -2.38404	SlogP: 1.46737	Reactive groups: 0

Topological Properties
Globularity: 0.0405362	Sterimol/B1: 2.53916	Sterimol/B2: 2.97523	Sterimol/B3: 3.57871
Sterimol/B4: 6.83195	Sterimol/L: 17.3029

Surface and Volume Properties
Accessible surface: 508.765	Positive charged surface: 287.867	Negative charged surface: 216.178	Volume: 244.375
Hydrophobic surface: 304.034	Hydrophilic surface: 204.731

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

MMs00256062
ASINEX-ZINC01744144