MMsINC Database Search


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MMsINC code: MMs01618510

Type: Neutral
Formula: C₁₇H₁₇N₃O₅

SMILES:

O(C)c1ccc(NC(=O)CN(C(=O)c2cc([N+](=O)[O-])ccc2)C)cc1

InChI:

InChI=1/C17H17N3O5/c1-19(17(22)12-4-3-5-14(10-12)20(23)24)11-16(21)18-13-6-8-15(25-2)9-7-13/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)=131.045 kcal/mol

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

Topological Properties
Globularity: 0.0347121	Sterimol/B1: 2.09707	Sterimol/B2: 2.52742	Sterimol/B3: 4.70873
Sterimol/B4: 7.60065	Sterimol/L: 18.376

Surface and Volume Properties
Accessible surface: 591.601	Positive charged surface: 349.525	Negative charged surface: 242.076	Volume: 310
Hydrophobic surface: 427.457	Hydrophilic surface: 164.144

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.