MMsINC Database Search


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MMsINC code: MMs03577594

Type: Neutral
Formula: C₈H₁₁N₂O₂+

SMILES:

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

InChI:

InChI=1/C8H11N2O2/c1-9(2)8(11)12-10-6-4-3-5-7-10/h3-7H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2256 kcal/mol

Physical Properties
Molecular Weight: 167.188 g/mol	logS: -0.16015	SlogP: 0.0843	Reactive groups: 0

Topological Properties
Globularity: 0.109738	Sterimol/B1: 2.33246	Sterimol/B2: 2.81738	Sterimol/B3: 4.2921
Sterimol/B4: 4.35888	Sterimol/L: 11.928

Surface and Volume Properties
Accessible surface: 375.538	Positive charged surface: 299.034	Negative charged surface: 76.504	Volume: 163.875
Hydrophobic surface: 317.766	Hydrophilic surface: 57.772

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.