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MMsINC code: MMs00399531

Type: Neutral
Formula: C₁₄H₁₉N₃O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)CN1CC(CCC1)C

InChI:

InChI=1/C14H19N3O3/c1-11-3-2-8-16(9-11)10-14(18)15-12-4-6-13(7-5-12)17(19)20/h4-7,11H,2-3,8-10H2,1H3,(H,15,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.171 kcal/mol

Physical Properties
Molecular Weight: 277.324 g/mol	logS: -3.23101	SlogP: 2.2652	Reactive groups: 0

Topological Properties
Globularity: 0.0492717	Sterimol/B1: 2.32329	Sterimol/B2: 3.28278	Sterimol/B3: 4.0566
Sterimol/B4: 4.35483	Sterimol/L: 17.2997

Surface and Volume Properties
Accessible surface: 516.502	Positive charged surface: 328.602	Negative charged surface: 187.901	Volume: 264.375
Hydrophobic surface: 377.157	Hydrophilic surface: 139.345

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00399532
ASINEX-ZINC04902674