MMsINC Database Search


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MMsINC code: MMs00700455

Type: Ionized
Formula: C₁₀H₁₅N₂O₄+

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1C[NH2+]CCO

InChI:

InChI=1/C10H14N2O4/c1-16-10-3-2-9(12(14)15)6-8(10)7-11-4-5-13/h2-3,6,11,13H,4-5,7H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1934 kcal/mol

Physical Properties
Molecular Weight: 227.24 g/mol	logS: -1.73906	SlogP: -0.0745	Reactive groups: 0

Topological Properties
Globularity: 0.119681	Sterimol/B1: 2.11752	Sterimol/B2: 3.4684	Sterimol/B3: 3.84815
Sterimol/B4: 8.38437	Sterimol/L: 12.9874

Surface and Volume Properties
Accessible surface: 451.599	Positive charged surface: 312.388	Negative charged surface: 139.211	Volume: 212.375
Hydrophobic surface: 300.137	Hydrophilic surface: 151.462

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:

MMs00700454
CHEMBRIDGE-ZINC02000935