MMsINC Database Search


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MMsINC code: MMs01648194

Type: Neutral
Formula: C₁₇H₁₉N₃O₄

SMILES:

O(CC)c1ccc(NC(C(=O)Nc2cc([N+](=O)[O-])ccc2)C)cc1

InChI:

InChI=1/C17H19N3O4/c1-3-24-16-9-7-13(8-10-16)18-12(2)17(21)19-14-5-4-6-15(11-14)20(22)23/h4-12,18H,3H2,1-2H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.072 kcal/mol

Physical Properties
Molecular Weight: 329.356 g/mol	logS: -4.6728	SlogP: 3.4326	Reactive groups: 0

Topological Properties
Globularity: 0.0451414	Sterimol/B1: 2.28137	Sterimol/B2: 4.50692	Sterimol/B3: 4.85138
Sterimol/B4: 5.04396	Sterimol/L: 19.03

Surface and Volume Properties
Accessible surface: 601.809	Positive charged surface: 333.893	Negative charged surface: 267.916	Volume: 307.625
Hydrophobic surface: 426.137	Hydrophilic surface: 175.672

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.