MMsINC Database Search


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MMsINC code: MMs03349014

Type: Neutral
Formula: C₈H₁₀N₂O

SMILES:

O=C(N)c1cc(ncc1)CC

InChI:

InChI=1/C8H10N2O/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1766 kcal/mol

Physical Properties
Molecular Weight: 150.181 g/mol	logS: -0.89402	SlogP: 0.74287	Reactive groups: 0

Topological Properties
Globularity: 0.0452615	Sterimol/B1: 2.46889	Sterimol/B2: 3.54934	Sterimol/B3: 3.89589
Sterimol/B4: 4.57609	Sterimol/L: 11.6705

Surface and Volume Properties
Accessible surface: 341.013	Positive charged surface: 233.217	Negative charged surface: 107.796	Volume: 151.375
Hydrophobic surface: 207.383	Hydrophilic surface: 133.63

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