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MMsINC code: MMs03029652

Type: Ionized
Formula: C₉H₁₃N₂O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)CC([NH3+])C

InChI:

InChI=1/C9H12N2O2/c1-7(10)6-8-2-4-9(5-3-8)11(12)13/h2-5,7H,6,10H2,1H3/p+1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0377 kcal/mol

Physical Properties
Molecular Weight: 181.215 g/mol	logS: -2.20432	SlogP: 0.76767	Reactive groups: 0

Topological Properties
Globularity: 0.104217	Sterimol/B1: 3.05158	Sterimol/B2: 3.34018	Sterimol/B3: 3.5284
Sterimol/B4: 3.90049	Sterimol/L: 12.5344

Surface and Volume Properties
Accessible surface: 384.029	Positive charged surface: 224.204	Negative charged surface: 159.826	Volume: 179.5
Hydrophobic surface: 226.38	Hydrophilic surface: 157.649

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Parent related molecule:

MMs03029651
PUBCHEM-ZINC03635661