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MMsINC code: MMs00412677

Type: Ionized
Formula: C₁₅H₂₂N₃O₃+

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1C)C([NH+]1CCCCC1)C

InChI:

InChI=1/C15H21N3O3/c1-11-6-7-13(18(20)21)10-14(11)16-15(19)12(2)17-8-4-3-5-9-17/h6-7,10,12H,3-5,8-9H2,1-2H3,(H,16,19)/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.888 kcal/mol

Physical Properties
Molecular Weight: 292.359 g/mol	logS: -3.49253	SlogP: 1.29902	Reactive groups: 0

Topological Properties
Globularity: 0.0569285	Sterimol/B1: 1.97568	Sterimol/B2: 3.31318	Sterimol/B3: 3.49182
Sterimol/B4: 8.2597	Sterimol/L: 15.0683

Surface and Volume Properties
Accessible surface: 532.749	Positive charged surface: 335.776	Negative charged surface: 196.972	Volume: 286.75
Hydrophobic surface: 398.714	Hydrophilic surface: 134.035

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00412676
ASINEX-ZINC04954325