MMsINC Database Search


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MMsINC code: MMs03912568

Type: Neutral
Formula: C₈H₁₁N₂O₂+

SMILES:

O(C(=O)c1[n+](N)cccc1)CC

InChI:

InChI=1/C8H10N2O2/c1-2-12-8(11)7-5-3-4-6-10(7)9/h3-6H,2H2,1H3,(H-,9,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8647 kcal/mol

Physical Properties
Molecular Weight: 167.188 g/mol	logS: -0.94414	SlogP: -0.1354	Reactive groups: 0

Topological Properties
Globularity: 0.0215043	Sterimol/B1: 2.40455	Sterimol/B2: 2.46276	Sterimol/B3: 3.42593
Sterimol/B4: 4.38143	Sterimol/L: 12.313

Surface and Volume Properties
Accessible surface: 368.575	Positive charged surface: 260.011	Negative charged surface: 108.563	Volume: 163.25
Hydrophobic surface: 239.281	Hydrophilic surface: 129.294

Pharmacophoric Properties
Hydrogen bond donors: 1	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.