MMsINC Database Search


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MMsINC code: MMs01618372

Type: Neutral
Formula: C₁₇H₁₇N₃O₅

SMILES:

O(C)c1cc(NC(=O)CN(C(=O)c2cc([N+](=O)[O-])ccc2)C)ccc1

InChI:

InChI=1/C17H17N3O5/c1-19(17(22)12-5-3-7-14(9-12)20(23)24)11-16(21)18-13-6-4-8-15(10-13)25-2/h3-10H,11H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.085 kcal/mol

Physical Properties
Molecular Weight: 343.339 g/mol	logS: -4.26206	SlogP: 2.3141	Reactive groups: 0

Topological Properties
Globularity: 0.0335922	Sterimol/B1: 2.1332	Sterimol/B2: 2.39427	Sterimol/B3: 4.632
Sterimol/B4: 7.54732	Sterimol/L: 18.8811

Surface and Volume Properties
Accessible surface: 590.732	Positive charged surface: 347.911	Negative charged surface: 242.821	Volume: 309.25
Hydrophobic surface: 426.888	Hydrophilic surface: 163.844

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.