MMsINC Database Search


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MMsINC code: MMs03327876

Type: Neutral
Formula: C₁₇H₁₉N₃O₅

SMILES:

OC=1N(C)C(=O)N(C)C(=O)C=1/C(=N/c1cc(ccc1)C(OC)=O)/CC

InChI:

InChI=1/C17H19N3O5/c1-5-12(13-14(21)19(2)17(24)20(3)15(13)22)18-11-8-6-7-10(9-11)16(23)25-4/h6-9,21H,5H2,1-4H3/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2136 kcal/mol

Physical Properties
Molecular Weight: 345.355 g/mol	logS: -3.01479	SlogP: 2.2491	Reactive groups: 0

Topological Properties
Globularity: 0.254158	Sterimol/B1: 2.22924	Sterimol/B2: 4.36133	Sterimol/B3: 4.90518
Sterimol/B4: 8.83471	Sterimol/L: 14.537

Surface and Volume Properties
Accessible surface: 572.429	Positive charged surface: 421.383	Negative charged surface: 151.046	Volume: 316.125
Hydrophobic surface: 431.039	Hydrophilic surface: 141.39

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.