MMsINC Database Search


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MMsINC code: MMs00281019

Type: Neutral
Formula: C₁₅H₁₇N₃O₄

SMILES:

O=C1NC(=O)CN(C1)C(=O)CCC(=O)Nc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9716 kcal/mol

Physical Properties
Molecular Weight: 303.318 g/mol	logS: -2.60003	SlogP: 0.19872	Reactive groups: 0

Topological Properties
Globularity: 0.0302331	Sterimol/B1: 2.94571	Sterimol/B2: 3.15825	Sterimol/B3: 3.44849
Sterimol/B4: 4.95746	Sterimol/L: 18.1448

Surface and Volume Properties
Accessible surface: 553.45	Positive charged surface: 345.749	Negative charged surface: 207.701	Volume: 277.75
Hydrophobic surface: 336.807	Hydrophilic surface: 216.643

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.