MMsINC Database Search


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MMsINC code: MMs03250040

Type: Neutral
Formula: C₉H₁₃N₂O₂+

SMILES:

O=[N+]([O-])C(CC[n+]1ccccc1)C

InChI:

InChI=1/C9H13N2O2/c1-9(11(12)13)5-8-10-6-3-2-4-7-10/h2-4,6-7,9H,5,8H2,1H3/q+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2003 kcal/mol

Physical Properties
Molecular Weight: 181.215 g/mol	logS: -1.28605	SlogP: 1.2958	Reactive groups: 1

Topological Properties
Globularity: 0.105415	Sterimol/B1: 2.35084	Sterimol/B2: 2.84878	Sterimol/B3: 4.44254
Sterimol/B4: 4.55256	Sterimol/L: 12.3195

Surface and Volume Properties
Accessible surface: 393.167	Positive charged surface: 238.723	Negative charged surface: 154.444	Volume: 179.75
Hydrophobic surface: 268.111	Hydrophilic surface: 125.056

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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Ions/Tautomers related molecules: no related molecules available.