MMsINC Database Search


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MMsINC code: MMs03237426

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

o1c2cc(N(CC)CC)ccc2nc1-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H17N3O3/c1-3-19(4-2)14-9-10-15-16(11-14)23-17(18-15)12-5-7-13(8-6-12)20(21)22/h5-11H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7525 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -6.07261	SlogP: 4.2492	Reactive groups: 0

Topological Properties
Globularity: 0.0248876	Sterimol/B1: 2.1934	Sterimol/B2: 3.32576	Sterimol/B3: 4.17404
Sterimol/B4: 6.29653	Sterimol/L: 17.9318

Surface and Volume Properties
Accessible surface: 563.269	Positive charged surface: 314.222	Negative charged surface: 249.048	Volume: 293
Hydrophobic surface: 382.37	Hydrophilic surface: 180.899

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.