MMsINC Database Search


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MMsINC code: MMs01308627

Type: Neutral
Formula: C₈H₁₁N₂O₂+

SMILES:

O(C(=O)Nc1[n+](cccc1)C)C

InChI:

InChI=1/C8H10N2O2/c1-10-6-4-3-5-7(10)9-8(11)12-2/h3-6H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6959 kcal/mol

Physical Properties
Molecular Weight: 167.188 g/mol	logS: -0.58653	SlogP: 1.0486	Reactive groups: 0

Topological Properties
Globularity: 0.023699	Sterimol/B1: 1.969	Sterimol/B2: 2.49717	Sterimol/B3: 2.56964
Sterimol/B4: 6.76497	Sterimol/L: 11.9066

Surface and Volume Properties
Accessible surface: 370.982	Positive charged surface: 291.933	Negative charged surface: 79.0488	Volume: 163.25
Hydrophobic surface: 269.553	Hydrophilic surface: 101.429

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.