MMsINC Database Search


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MMsINC code: MMs00490871

Type: Ionized
Formula: C₁₃H₁₈N₃O₄+

SMILES:

OCC[NH+]1CCN(CC1)C(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H17N3O4/c17-10-9-14-5-7-15(8-6-14)13(18)11-1-3-12(4-2-11)16(19)20/h1-4,17H,5-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.394 kcal/mol

Physical Properties
Molecular Weight: 280.304 g/mol	logS: -2.03505	SlogP: -1.0722	Reactive groups: 0

Topological Properties
Globularity: 0.0895674	Sterimol/B1: 2.34833	Sterimol/B2: 3.53888	Sterimol/B3: 4.5892
Sterimol/B4: 4.63972	Sterimol/L: 15.978

Surface and Volume Properties
Accessible surface: 503.662	Positive charged surface: 331.451	Negative charged surface: 172.211	Volume: 261.125
Hydrophobic surface: 326.957	Hydrophilic surface: 176.705

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00490870
CHEMBLOCK-ZINC00055149