MMsINC Database Search


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MMsINC code: MMs03906488

Type: Neutral
Formula: C₉H₁₃N₂O₂+

SMILES:

OC(=O)C(N)Cc1ccc[n+](c1)C

InChI:

InChI=1/C9H12N2O2/c1-11-4-2-3-7(6-11)5-8(10)9(12)13/h2-4,6,8H,5,10H2,1H3/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4166 kcal/mol

Physical Properties
Molecular Weight: 181.215 g/mol	logS: 0.28141	SlogP: -0.17533	Reactive groups: 0

Topological Properties
Globularity: 0.0749199	Sterimol/B1: 2.41863	Sterimol/B2: 2.90149	Sterimol/B3: 3.23387
Sterimol/B4: 5.84067	Sterimol/L: 12.0884

Surface and Volume Properties
Accessible surface: 388.195	Positive charged surface: 294.306	Negative charged surface: 93.8893	Volume: 179.75
Hydrophobic surface: 198.811	Hydrophilic surface: 189.384

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.