MMsINC Database Search


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MMsINC code: MMs00565086

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O1c2cc(ccc2OC1)C(=O)NCCc1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4038 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -3.567	SlogP: 2.26407	Reactive groups: 0

Topological Properties
Globularity: 0.0198684	Sterimol/B1: 2.42898	Sterimol/B2: 3.52032	Sterimol/B3: 3.66559
Sterimol/B4: 3.9075	Sterimol/L: 19.9636

Surface and Volume Properties
Accessible surface: 571.466	Positive charged surface: 361.968	Negative charged surface: 209.498	Volume: 286.75
Hydrophobic surface: 425.941	Hydrophilic surface: 145.525

Pharmacophoric Properties
Hydrogen bond donors: 3	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.