MMsINC Database Search


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MMsINC code: MMs03568694

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(C)c1cc(ccc1O)/C(=N/NC(=O)c1c2c([nH]c1)cccc2)/C

InChI:

InChI=1/C18H17N3O3/c1-11(12-7-8-16(22)17(9-12)24-2)20-21-18(23)14-10-19-15-6-4-3-5-13(14)15/h3-10,19,22H,1-2H3,(H,21,23)/b20-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.842 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.82264	SlogP: 3.0361	Reactive groups: 0

Topological Properties
Globularity: 0.0325455	Sterimol/B1: 2.34454	Sterimol/B2: 2.76591	Sterimol/B3: 3.9785
Sterimol/B4: 8.2077	Sterimol/L: 17.7067

Surface and Volume Properties
Accessible surface: 574.061	Positive charged surface: 350.719	Negative charged surface: 217.894	Volume: 305.75
Hydrophobic surface: 411.822	Hydrophilic surface: 162.239

Pharmacophoric Properties
Hydrogen bond donors: 3	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.