MMsINC Database Search


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MMsINC code: MMs00578055

Type: Neutral
Formula: C₁₆H₁₇N₃O₅

SMILES:

O(C)c1cc(ccc1O)C1C2=C(NC(=O)C1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C16H17N3O5/c1-18-14-13(15(22)19(2)16(18)23)9(7-12(21)17-14)8-4-5-10(20)11(6-8)24-3/h4-6,9,20H,7H2,1-3H3,(H,17,21)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6311 kcal/mol

Physical Properties
Molecular Weight: 331.328 g/mol	logS: -2.16111	SlogP: 0.7397	Reactive groups: 0

Topological Properties
Globularity: 0.182511	Sterimol/B1: 3.47573	Sterimol/B2: 3.90081	Sterimol/B3: 5.36942
Sterimol/B4: 6.76085	Sterimol/L: 13.6749

Surface and Volume Properties
Accessible surface: 535.285	Positive charged surface: 393.311	Negative charged surface: 141.974	Volume: 289.625
Hydrophobic surface: 355.641	Hydrophilic surface: 179.644

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.