MMsINC Database Search


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MMsINC code: MMs00820350

Type: Ionized
Formula: C₁₃H₁₈N₃O₃+

SMILES:

O=C(N)C1CCC[NH+](C1)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C13H17N3O3/c14-13(17)11-5-3-7-15(9-11)8-10-4-1-2-6-12(10)16(18)19/h1-2,4,6,11H,3,5,7-9H2,(H2,14,17)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1264 kcal/mol

Physical Properties
Molecular Weight: 264.305 g/mol	logS: -2.60959	SlogP: 0.1414	Reactive groups: 0

Topological Properties
Globularity: 0.127994	Sterimol/B1: 2.60359	Sterimol/B2: 3.40758	Sterimol/B3: 4.03225
Sterimol/B4: 6.25487	Sterimol/L: 14.6528

Surface and Volume Properties
Accessible surface: 470.786	Positive charged surface: 295.314	Negative charged surface: 175.472	Volume: 251.25
Hydrophobic surface: 300.577	Hydrophilic surface: 170.209

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:

MMs00820349
CHEMBRIDGE-ZINC04987413