MMsINC Database Search


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MMsINC code: MMs02335986

Type: Ionized
Formula: C₉H₁₀N₂O₃

SMILES:

O=C([O-])c1cc[n+](cc1)CCC(=O)N

InChI:

InChI=1/C9H10N2O3/c10-8(12)3-6-11-4-1-7(2-5-11)9(13)14/h1-2,4-5H,3,6H2,(H2-,10,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.53014 kcal/mol

Physical Properties
Molecular Weight: 194.19 g/mol	logS: -0.38669	SlogP: -1.5206	Reactive groups: 0

Topological Properties
Globularity: 0.087368	Sterimol/B1: 2.4361	Sterimol/B2: 3.06158	Sterimol/B3: 3.31994
Sterimol/B4: 4.83452	Sterimol/L: 13.3303

Surface and Volume Properties
Accessible surface: 392.974	Positive charged surface: 243.274	Negative charged surface: 149.7	Volume: 176.75
Hydrophobic surface: 158.574	Hydrophilic surface: 234.4

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

MMs02335985
NCID-ZINC01707948