MMsINC Database Search


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MMsINC code: MMs02095407

Type: Neutral
Formula: C₁₇H₁₇N₃O₄

SMILES:

O1c2cccnc2NC(=O)C1(C(=O)NCc1ccccc1OC)C

InChI:

InChI=1/C17H17N3O4/c1-17(16(22)20-14-13(24-17)8-5-9-18-14)15(21)19-10-11-6-3-4-7-12(11)23-2/h3-9H,10H2,1-2H3,(H,19,21)(H,18,20,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4499 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -3.15737	SlogP: 1.7626	Reactive groups: 0

Topological Properties
Globularity: 0.108653	Sterimol/B1: 2.30464	Sterimol/B2: 2.3846	Sterimol/B3: 4.66899
Sterimol/B4: 8.61604	Sterimol/L: 13.3628

Surface and Volume Properties
Accessible surface: 531.218	Positive charged surface: 348.886	Negative charged surface: 182.332	Volume: 300.125
Hydrophobic surface: 387.13	Hydrophilic surface: 144.088

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.