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MMsINC code: MMs03483134

Type: Neutral
Formula: C₁₈H₁₅N₃O₄

SMILES:

Oc1[nH]c2c(cc(cc2)C(O)=O)c1N=NC(=O)CCc1ccccc1

InChI:

InChI=1/C18H15N3O4/c22-15(9-6-11-4-2-1-3-5-11)20-21-16-13-10-12(18(24)25)7-8-14(13)19-17(16)23/h1-5,7-8,10,19,23H,6,9H2,(H,24,25)/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6053 kcal/mol

Physical Properties
Molecular Weight: 337.335 g/mol	logS: -3.76103	SlogP: 3.81477	Reactive groups: 0

Topological Properties
Globularity: 0.0268964	Sterimol/B1: 3.61455	Sterimol/B2: 3.64629	Sterimol/B3: 4.55206
Sterimol/B4: 5.19364	Sterimol/L: 19.575

Surface and Volume Properties
Accessible surface: 606.455	Positive charged surface: 333.873	Negative charged surface: 266.894	Volume: 307
Hydrophobic surface: 397.852	Hydrophilic surface: 208.603

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs03483135
PUBCHEM-ZINC05999063