MMsINC Database Search


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MMsINC code: MMs03014151

Type: Neutral
Formula: C₁₇H₁₇N₃O₄

SMILES:

O(CC(=O)N1CCCc2c1cccc2)c1ccc(nc1[N+](=O)[O-])C

InChI:

InChI=1/C17H17N3O4/c1-12-8-9-15(17(18-12)20(22)23)24-11-16(21)19-10-4-6-13-5-2-3-7-14(13)19/h2-3,5,7-9H,4,6,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.638 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -3.86808	SlogP: 2.65639	Reactive groups: 0

Topological Properties
Globularity: 0.0141016	Sterimol/B1: 2.96555	Sterimol/B2: 2.99673	Sterimol/B3: 4.24367
Sterimol/B4: 6.02651	Sterimol/L: 17.1416

Surface and Volume Properties
Accessible surface: 562.706	Positive charged surface: 329.771	Negative charged surface: 232.935	Volume: 296.625
Hydrophobic surface: 440.919	Hydrophilic surface: 121.787

Pharmacophoric Properties
Hydrogen bond donors: 0	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.