MMsINC Database Search


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MMsINC code: MMs00071194

Type: Neutral
Formula: C₁₄H₁₄N₂O₄

SMILES:

o1nc(-c2ccccc2)c(C(=O)NCC(OC)=O)c1C

InChI:

InChI=1/C14H14N2O4/c1-9-12(14(18)15-8-11(17)19-2)13(16-20-9)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4575 kcal/mol

Physical Properties
Molecular Weight: 274.276 g/mol	logS: -3.2941	SlogP: 1.55282	Reactive groups: 1

Topological Properties
Globularity: 0.0610765	Sterimol/B1: 2.41361	Sterimol/B2: 2.86376	Sterimol/B3: 3.91787
Sterimol/B4: 9.7361	Sterimol/L: 14.5586

Surface and Volume Properties
Accessible surface: 510.583	Positive charged surface: 298.972	Negative charged surface: 211.611	Volume: 252.875
Hydrophobic surface: 397.81	Hydrophilic surface: 112.773

Pharmacophoric Properties
Hydrogen bond donors: 1	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.