MMsINC Database Search


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MMsINC code: MMs02182895

Type: Neutral
Formula: C₁₆H₁₄N₂O₄

SMILES:

O1c2c(-c3nc(NCC)c(cc3C1=O)C(OC)=O)cccc2

InChI:

InChI=1/C16H14N2O4/c1-3-17-14-11(15(19)21-2)8-10-13(18-14)9-6-4-5-7-12(9)22-16(10)20/h4-8H,3H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3649 kcal/mol

Physical Properties
Molecular Weight: 298.298 g/mol	logS: -4.21888	SlogP: 2.4996	Reactive groups: 0

Topological Properties
Globularity: 0.0147544	Sterimol/B1: 2.42731	Sterimol/B2: 2.48982	Sterimol/B3: 2.49951
Sterimol/B4: 9.47051	Sterimol/L: 14.8282

Surface and Volume Properties
Accessible surface: 520.354	Positive charged surface: 340.368	Negative charged surface: 175.298	Volume: 271.125
Hydrophobic surface: 377.628	Hydrophilic surface: 142.726

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.