MMsINC Database Search


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MMsINC code: MMs00599016

Type: Neutral
Formula: C₈H₁₁N₂O₂+

SMILES:

OCC[n+]1cc(ccc1)C(=O)N

InChI:

InChI=1/C8H10N2O2/c9-8(12)7-2-1-3-10(6-7)4-5-11/h1-3,6,11H,4-5H2,(H-,9,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4552 kcal/mol

Physical Properties
Molecular Weight: 167.188 g/mol	logS: -0.04594	SlogP: -0.6683	Reactive groups: 0

Topological Properties
Globularity: 0.0593283	Sterimol/B1: 2.53411	Sterimol/B2: 2.59419	Sterimol/B3: 2.96174
Sterimol/B4: 6.18527	Sterimol/L: 11.8874

Surface and Volume Properties
Accessible surface: 354.656	Positive charged surface: 257.48	Negative charged surface: 97.1761	Volume: 159.875
Hydrophobic surface: 168.723	Hydrophilic surface: 185.933

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.