MMsINC Database Search


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MMsINC code: MMs02263001

Type: Neutral
Formula: C₁₇H₁₇N₃O₅

SMILES:

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

InChI:

InChI=1/C17H17N3O5/c1-12(21)25-19(15-10-8-14(9-11-15)18(2)3)17(22)13-4-6-16(7-5-13)20(23)24/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.269 kcal/mol

Physical Properties
Molecular Weight: 343.339 g/mol	logS: -4.49397	SlogP: 2.7857	Reactive groups: 0

Topological Properties
Globularity: 0.0306456	Sterimol/B1: 2.1776	Sterimol/B2: 2.75698	Sterimol/B3: 4.05976
Sterimol/B4: 7.70415	Sterimol/L: 17.768

Surface and Volume Properties
Accessible surface: 564.024	Positive charged surface: 315.833	Negative charged surface: 248.192	Volume: 307.125
Hydrophobic surface: 431.873	Hydrophilic surface: 132.151

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.