MMsINC Database Search


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MMsINC code: MMs02284749

Type: Neutral
Formula: C₁₅H₁₇N₃O₄

SMILES:

O=C1NC(=O)NC(C)=C1C(=O)N(Cc1ccccc1)CCO

InChI:

InChI=1/C15H17N3O4/c1-10-12(13(20)17-15(22)16-10)14(21)18(7-8-19)9-11-5-3-2-4-6-11/h2-6,19H,7-9H2,1H3,(H2,16,17,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8865 kcal/mol

Physical Properties
Molecular Weight: 303.318 g/mol	logS: -2.36074	SlogP: 0.3873	Reactive groups: 0

Topological Properties
Globularity: 0.161629	Sterimol/B1: 2.19524	Sterimol/B2: 2.96752	Sterimol/B3: 4.64874
Sterimol/B4: 7.98843	Sterimol/L: 13.7076

Surface and Volume Properties
Accessible surface: 501.264	Positive charged surface: 313.229	Negative charged surface: 188.035	Volume: 278.25
Hydrophobic surface: 289.933	Hydrophilic surface: 211.331

Pharmacophoric Properties
Hydrogen bond donors: 3	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.