MMsINC Database Search


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MMsINC code: MMs03286281

Type: Neutral
Formula: C₁₇H₁₇N₃O₄

SMILES:

O=C(Nc1ccc(N(C(=O)C)C)cc1)Cc1ccc([N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.826 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -4.31003	SlogP: 2.75867	Reactive groups: 0

Topological Properties
Globularity: 0.0432598	Sterimol/B1: 2.49994	Sterimol/B2: 3.66828	Sterimol/B3: 3.83444
Sterimol/B4: 6.93808	Sterimol/L: 17.3924

Surface and Volume Properties
Accessible surface: 572.488	Positive charged surface: 321.01	Negative charged surface: 251.478	Volume: 299.25
Hydrophobic surface: 420.463	Hydrophilic surface: 152.025

Pharmacophoric Properties
Hydrogen bond donors: 1	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.