MMsINC Database Search


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MMsINC code: MMs03915819

Type: Neutral
Formula: C₁₈H₁₉N₃O₅

SMILES:

O(CC)c1ccc(NC(=O)C(=O)N\N=C\c2cc(OC)ccc2O)cc1

InChI:

InChI=1/C18H19N3O5/c1-3-26-14-6-4-13(5-7-14)20-17(23)18(24)21-19-11-12-10-15(25-2)8-9-16(12)22/h4-11,22H,3H2,1-2H3,(H,20,23)(H,21,24)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.64 kcal/mol

Physical Properties
Molecular Weight: 357.366 g/mol	logS: -3.8327	SlogP: 1.8883	Reactive groups: 0

Topological Properties
Globularity: 0.00716802	Sterimol/B1: 2.68005	Sterimol/B2: 2.98025	Sterimol/B3: 3.01545
Sterimol/B4: 4.78299	Sterimol/L: 23.8999

Surface and Volume Properties
Accessible surface: 653.6	Positive charged surface: 443.183	Negative charged surface: 210.417	Volume: 330.75
Hydrophobic surface: 450.202	Hydrophilic surface: 203.398

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.