MMsINC Database Search


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MMsINC code: MMs01090116

Type: Neutral
Formula: C₁₅H₁₇N₃O₄

SMILES:

O=C1NC(=O)NC(Nc2ccc(cc2)C(OCCCC)=O)=C1

InChI:

InChI=1/C15H17N3O4/c1-2-3-8-22-14(20)10-4-6-11(7-5-10)16-12-9-13(19)18-15(21)17-12/h4-7,9H,2-3,8H2,1H3,(H3,16,17,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0864 kcal/mol

Physical Properties
Molecular Weight: 303.318 g/mol	logS: -3.78454	SlogP: 1.7362	Reactive groups: 0

Topological Properties
Globularity: 0.0206485	Sterimol/B1: 2.54117	Sterimol/B2: 3.04839	Sterimol/B3: 3.36582
Sterimol/B4: 6.66042	Sterimol/L: 18.881

Surface and Volume Properties
Accessible surface: 563.107	Positive charged surface: 350.846	Negative charged surface: 212.261	Volume: 279.25
Hydrophobic surface: 332.642	Hydrophilic surface: 230.465

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.