MMsINC Database Search


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MMsINC code: MMs03256166

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=C(Nc1nc(cc(c1)C)C)CC

InChI:

InChI=1/C10H14N2O/c1-4-10(13)12-9-6-7(2)5-8(3)11-9/h5-6H,4H2,1-3H3,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0853 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -1.63653	SlogP: 2.04694	Reactive groups: 0

Topological Properties
Globularity: 0.0254307	Sterimol/B1: 2.43888	Sterimol/B2: 2.50651	Sterimol/B3: 4.41461
Sterimol/B4: 4.52284	Sterimol/L: 13.1732

Surface and Volume Properties
Accessible surface: 410.136	Positive charged surface: 284.39	Negative charged surface: 125.746	Volume: 188.25
Hydrophobic surface: 331.049	Hydrophilic surface: 79.087

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.