MMsINC Database Search


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MMsINC code: MMs02241251

Type: Neutral
Formula: C₈H₁₁N₂O+

SMILES:

O=C(N)c1cc(c[n+](c1)C)C

InChI:

InChI=1/C8H10N2O/c1-6-3-7(8(9)11)5-10(2)4-6/h3-5H,1-2H3,(H-,9,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3633 kcal/mol

Physical Properties
Molecular Weight: 151.189 g/mol	logS: -0.40895	SlogP: 0.27762	Reactive groups: 0

Topological Properties
Globularity: 0.0303852	Sterimol/B1: 2.51182	Sterimol/B2: 2.5122	Sterimol/B3: 2.83155
Sterimol/B4: 6.2433	Sterimol/L: 10.5556

Surface and Volume Properties
Accessible surface: 347.629	Positive charged surface: 264.597	Negative charged surface: 83.0326	Volume: 153.75
Hydrophobic surface: 192.578	Hydrophilic surface: 155.051

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.