MMsINC Database Search


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MMsINC code: MMs02525958

Type: Neutral
Formula: C₁₅H₁₇N₃O₄

SMILES:

O=C\1N(Cc2ccccc2)C(=O)NC(=O)/C/1=C\NCCCO

InChI:

InChI=1/C15H17N3O4/c19-8-4-7-16-9-12-13(20)17-15(22)18(14(12)21)10-11-5-2-1-3-6-11/h1-3,5-6,9,16,19H,4,7-8,10H2,(H,17,20,22)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.64596 kcal/mol

Physical Properties
Molecular Weight: 303.318 g/mol	logS: -2.23803	SlogP: 0.3873	Reactive groups: 0

Topological Properties
Globularity: 0.0614747	Sterimol/B1: 2.15005	Sterimol/B2: 2.57954	Sterimol/B3: 4.83217
Sterimol/B4: 8.45323	Sterimol/L: 15.697

Surface and Volume Properties
Accessible surface: 537.445	Positive charged surface: 354.144	Negative charged surface: 183.301	Volume: 279.25
Hydrophobic surface: 342.999	Hydrophilic surface: 194.446

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

MMs02525959
NIH-ZINC03833116