MMsINC Database Search


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MMsINC code: MMs00289102

Type: Neutral
Formula: C₁₅H₁₇N₃O₄

SMILES:

O=C1N(N(C)C(C)=C1NC(=O)CCC(O)=O)c1ccccc1

InChI:

InChI=1/C15H17N3O4/c1-10-14(16-12(19)8-9-13(20)21)15(22)18(17(10)2)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,16,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8601 kcal/mol

Physical Properties
Molecular Weight: 303.318 g/mol	logS: -1.97922	SlogP: 1.0925	Reactive groups: 0

Topological Properties
Globularity: 0.0367794	Sterimol/B1: 2.18053	Sterimol/B2: 2.78613	Sterimol/B3: 3.31651
Sterimol/B4: 8.52659	Sterimol/L: 16.8837

Surface and Volume Properties
Accessible surface: 547.692	Positive charged surface: 346.65	Negative charged surface: 201.042	Volume: 281.125
Hydrophobic surface: 380.17	Hydrophilic surface: 167.522

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

MMs00289103
ASINEX-ZINC03603334