MMsINC Database Search


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MMsINC code: MMs01669532

Type: Neutral
Formula: C₁₇H₁₇N₃O₅

SMILES:

O=C1N(CC(OCC(=O)c2c3c([nH]c2)cccc3)=O)C(=O)NC1(C)C

InChI:

InChI=1/C17H17N3O5/c1-17(2)15(23)20(16(24)19-17)8-14(22)25-9-13(21)11-7-18-12-6-4-3-5-10(11)12/h3-7,18H,8-9H2,1-2H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8242 kcal/mol

Physical Properties
Molecular Weight: 343.339 g/mol	logS: -3.48623	SlogP: 1.2242	Reactive groups: 1

Topological Properties
Globularity: 0.0263987	Sterimol/B1: 3.03497	Sterimol/B2: 3.45862	Sterimol/B3: 4.79046
Sterimol/B4: 4.91922	Sterimol/L: 19.5267

Surface and Volume Properties
Accessible surface: 594.99	Positive charged surface: 342.827	Negative charged surface: 246.861	Volume: 307.75
Hydrophobic surface: 339.289	Hydrophilic surface: 255.701

Pharmacophoric Properties
Hydrogen bond donors: 2	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.