MMsINC Database Search


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MMsINC code: MMs03615553

Type: Neutral
Formula: C₉H₁₃N₂O₂+

SMILES:

O([n+]1ccccc1C)C(=O)N(C)C

InChI:

InChI=1/C9H13N2O2/c1-8-6-4-5-7-11(8)13-9(12)10(2)3/h4-7H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0207 kcal/mol

Physical Properties
Molecular Weight: 181.215 g/mol	logS: -0.47354	SlogP: 0.39272	Reactive groups: 0

Topological Properties
Globularity: 0.132499	Sterimol/B1: 2.30836	Sterimol/B2: 3.34312	Sterimol/B3: 3.50697
Sterimol/B4: 6.06137	Sterimol/L: 12.0249

Surface and Volume Properties
Accessible surface: 387.198	Positive charged surface: 295.047	Negative charged surface: 92.1507	Volume: 182.125
Hydrophobic surface: 345.692	Hydrophilic surface: 41.506

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.