MMsINC Database Search


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MMsINC code: MMs02638888

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

OC(=O)c1[nH]c2c(cccc2)c1CC(=O)NCc1ncccc1

InChI:

InChI=1/C17H15N3O3/c21-15(19-10-11-5-3-4-8-18-11)9-13-12-6-1-2-7-14(12)20-16(13)17(22)23/h1-8,20H,9-10H2,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9154 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -2.66738	SlogP: 2.38637	Reactive groups: 0

Topological Properties
Globularity: 0.0342541	Sterimol/B1: 2.54957	Sterimol/B2: 2.9303	Sterimol/B3: 3.48273
Sterimol/B4: 9.01349	Sterimol/L: 16.6588

Surface and Volume Properties
Accessible surface: 558.019	Positive charged surface: 343.947	Negative charged surface: 210.741	Volume: 286.125
Hydrophobic surface: 392.666	Hydrophilic surface: 165.353

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02638889
PUBCHEM-ZINC00201540