MMsINC Database Search


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MMsINC code: MMs01635393

Type: Neutral
Formula: C₁₇H₁₇N₃O₄

SMILES:

O=C(C)c1ccc(NC(=O)CNc2cccc([N+](=O)[O-])c2C)cc1

InChI:

InChI=1/C17H17N3O4/c1-11-15(4-3-5-16(11)20(23)24)18-10-17(22)19-14-8-6-13(7-9-14)12(2)21/h3-9,18H,10H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.72 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -4.44074	SlogP: 3.15642	Reactive groups: 0

Topological Properties
Globularity: 0.013367	Sterimol/B1: 2.38059	Sterimol/B2: 2.43684	Sterimol/B3: 2.98263
Sterimol/B4: 6.50189	Sterimol/L: 18.6739

Surface and Volume Properties
Accessible surface: 573.423	Positive charged surface: 301.475	Negative charged surface: 271.948	Volume: 300
Hydrophobic surface: 406.187	Hydrophilic surface: 167.236

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.