MMsINC Database Search


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MMsINC code: MMs00284873

Type: Ionized
Formula: C₁₈H₁₆N₃O₅-

SMILES:

O(CC)c1ccc(NC(=O)C(=O)N\N=C\c2ccc(cc2)C(=O)[O-])cc1

InChI:

InChI=1/C18H17N3O5/c1-2-26-15-9-7-14(8-10-15)20-16(22)17(23)21-19-11-12-3-5-13(6-4-12)18(24)25/h3-11H,2H2,1H3,(H,20,22)(H,21,23)(H,24,25)/p-1/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9304 kcal/mol

Physical Properties
Molecular Weight: 354.342 g/mol	logS: -4.37412	SlogP: 0.5376	Reactive groups: 0

Topological Properties
Globularity: 0.0019059	Sterimol/B1: 2.38305	Sterimol/B2: 2.38469	Sterimol/B3: 3.6267
Sterimol/B4: 4.13415	Sterimol/L: 24.0303

Surface and Volume Properties
Accessible surface: 649.066	Positive charged surface: 353.279	Negative charged surface: 295.788	Volume: 326.75
Hydrophobic surface: 399.273	Hydrophilic surface: 249.793

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	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:

MMs00284872
ASINEX-ZINC03061741