MMsINC Database Search


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MMsINC code: MMs00626941

Type: Neutral
Formula: C₁₇H₁₇N₃O₄

SMILES:

O=C(Nc1ccccc1NC(=O)C)C(C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H17N3O4/c1-11(13-7-9-14(10-8-13)20(23)24)17(22)19-16-6-4-3-5-15(16)18-12(2)21/h3-11H,1-2H3,(H,18,21)(H,19,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.526 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -4.61779	SlogP: 3.2954	Reactive groups: 0

Topological Properties
Globularity: 0.0545676	Sterimol/B1: 2.29215	Sterimol/B2: 3.48954	Sterimol/B3: 4.05027
Sterimol/B4: 8.0956	Sterimol/L: 17.0584

Surface and Volume Properties
Accessible surface: 575.518	Positive charged surface: 296.863	Negative charged surface: 278.655	Volume: 301
Hydrophobic surface: 410.412	Hydrophilic surface: 165.106

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.