MMsINC Database Search


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MMsINC code: MMs01225906

Type: Tautomer
Formula: C₁₇H₁₄N₂O₄

SMILES:

O(CC)c1cc(ccc1O)\C=N/N1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C17H14N2O4/c1-2-23-15-9-11(7-8-14(15)20)10-18-19-16(21)12-5-3-4-6-13(12)17(19)22/h3-10,20H,2H2,1H3/b18-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.236 kcal/mol

Physical Properties
Molecular Weight: 310.309 g/mol	logS: -3.95751	SlogP: 2.421	Reactive groups: 0

Topological Properties
Globularity: 0.0704162	Sterimol/B1: 3.60171	Sterimol/B2: 3.63138	Sterimol/B3: 4.00102
Sterimol/B4: 5.39594	Sterimol/L: 16.002

Surface and Volume Properties
Accessible surface: 529.178	Positive charged surface: 314.684	Negative charged surface: 214.494	Volume: 281.625
Hydrophobic surface: 340.282	Hydrophilic surface: 188.896

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs01225905
ENAMINE-ZINC00160874