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MMsINC code: MMs01225940

Type: Neutral
Formula: C₉H₁₃N₂O₃+

SMILES:

OC(C[NH2+]C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C9H12N2O3/c1-10-6-9(12)7-2-4-8(5-3-7)11(13)14/h2-5,9-10,12H,6H2,1H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9825 kcal/mol

Physical Properties
Molecular Weight: 197.214 g/mol	logS: -1.68868	SlogP: -0.0831	Reactive groups: 0

Topological Properties
Globularity: 0.0780135	Sterimol/B1: 2.47976	Sterimol/B2: 3.21246	Sterimol/B3: 4.42266
Sterimol/B4: 4.4236	Sterimol/L: 13.967

Surface and Volume Properties
Accessible surface: 404.666	Positive charged surface: 258.993	Negative charged surface: 145.673	Volume: 186.375
Hydrophobic surface: 228.623	Hydrophilic surface: 176.043

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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Ions/Tautomers related molecules

MMs01225941
ENAMINE-ZINC00162397