MMsINC Database Search


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MMsINC code: MMs03681319

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

O(CC)c1ccc(NC(=O)\C=C(\O)/N\N=C\c2cc(O)ccc2)cc1

InChI:

InChI=1/C18H19N3O4/c1-2-25-16-8-6-14(7-9-16)20-17(23)11-18(24)21-19-12-13-4-3-5-15(22)10-13/h3-12,21-22,24H,2H2,1H3,(H,20,23)/b18-11+,19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2622 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -3.43098	SlogP: 2.7525	Reactive groups: 0

Topological Properties
Globularity: 0.0071597	Sterimol/B1: 2.51313	Sterimol/B2: 2.52702	Sterimol/B3: 2.69024
Sterimol/B4: 8.88823	Sterimol/L: 19.3949

Surface and Volume Properties
Accessible surface: 641.701	Positive charged surface: 403.641	Negative charged surface: 238.06	Volume: 323.25
Hydrophobic surface: 454.046	Hydrophilic surface: 187.655

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03681323 PUBCHEM-ZINC06351297	MMs03681321 PUBCHEM-ZINC06351297	MMs03681320 PUBCHEM-ZINC06351297
MMs03681322 PUBCHEM-ZINC06351297