MMsINC Database Search


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MMsINC code: MMs01949288

Type: Neutral
Formula: C₁₇H₁₅N₃O₄

SMILES:

O(CC)c1ccc(NC(=O)c2cc3NC(=O)C(=O)Nc3cc2)cc1

InChI:

InChI=1/C17H15N3O4/c1-2-24-12-6-4-11(5-7-12)18-15(21)10-3-8-13-14(9-10)20-17(23)16(22)19-13/h3-9H,2H2,1H3,(H,18,21)(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6409 kcal/mol

Physical Properties
Molecular Weight: 325.324 g/mol	logS: -4.28548	SlogP: 2.2282	Reactive groups: 0

Topological Properties
Globularity: 0.0109754	Sterimol/B1: 2.64878	Sterimol/B2: 2.84302	Sterimol/B3: 3.5121
Sterimol/B4: 5.20843	Sterimol/L: 19.6597

Surface and Volume Properties
Accessible surface: 567.84	Positive charged surface: 332.57	Negative charged surface: 235.27	Volume: 293.625
Hydrophobic surface: 349.654	Hydrophilic surface: 218.186

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.