MMsINC Database Search


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MMsINC code: MMs02702429

Type: Neutral
Formula: C₁₇H₁₅N₃O₄

SMILES:

o1c2cc(NC(=O)C)ccc2nc1NC(=O)COc1ccccc1

InChI:

InChI=1/C17H15N3O4/c1-11(21)18-12-7-8-14-15(9-12)24-17(19-14)20-16(22)10-23-13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,18,21)(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0652 kcal/mol

Physical Properties
Molecular Weight: 325.324 g/mol	logS: -4.87289	SlogP: 2.8037	Reactive groups: 0

Topological Properties
Globularity: 0.00431067	Sterimol/B1: 2.51939	Sterimol/B2: 2.65963	Sterimol/B3: 2.8094
Sterimol/B4: 5.63963	Sterimol/L: 21.0867

Surface and Volume Properties
Accessible surface: 592.049	Positive charged surface: 357.05	Negative charged surface: 234.999	Volume: 295.75
Hydrophobic surface: 427.33	Hydrophilic surface: 164.719

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.