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MMsINC code: MMs02339924

Type: Ionized
Formula: C₉H₁₁N₂O₂+

SMILES:

O=C(NC(=O)C[NH3+])c1ccccc1

InChI:

InChI=1/C9H10N2O2/c10-6-8(12)11-9(13)7-4-2-1-3-5-7/h1-5H,6,10H2,(H,11,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6175 kcal/mol

Physical Properties
Molecular Weight: 179.199 g/mol	logS: -1.58529	SlogP: -0.8151	Reactive groups: 0

Topological Properties
Globularity: 0.033088	Sterimol/B1: 2.61929	Sterimol/B2: 3.05576	Sterimol/B3: 3.41281
Sterimol/B4: 4.3565	Sterimol/L: 13.2092

Surface and Volume Properties
Accessible surface: 390.064	Positive charged surface: 254.989	Negative charged surface: 135.075	Volume: 173.75
Hydrophobic surface: 227.824	Hydrophilic surface: 162.24

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:

MMs02339923
NCID-ZINC01713431