MMsINC Database Search


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MMsINC code: MMs01225905

Type: Neutral
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)=105.034 kcal/mol

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

Topological Properties
Globularity: 0.00574563	Sterimol/B1: 2.38988	Sterimol/B2: 2.4352	Sterimol/B3: 2.55274
Sterimol/B4: 7.82508	Sterimol/L: 17.3131

Surface and Volume Properties
Accessible surface: 566.996	Positive charged surface: 338.438	Negative charged surface: 228.558	Volume: 284.625
Hydrophobic surface: 381.618	Hydrophilic surface: 185.378

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

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Ions/Tautomers related molecules

MMs01225906
ENAMINE-ZINC00160874