MMsINC Database Search


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MMsINC code: MMs00448811

Type: Neutral
Formula: C₈H₁₀N₂O

SMILES:

O=C(Nc1ncccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8148 kcal/mol

Physical Properties
Molecular Weight: 150.181 g/mol	logS: -0.80792	SlogP: 1.34842	Reactive groups: 0

Topological Properties
Globularity: 0.0259345	Sterimol/B1: 2.01117	Sterimol/B2: 2.10198	Sterimol/B3: 2.51202
Sterimol/B4: 6.71946	Sterimol/L: 10.9333

Surface and Volume Properties
Accessible surface: 347.728	Positive charged surface: 227.821	Negative charged surface: 119.907	Volume: 152.875
Hydrophobic surface: 289.297	Hydrophilic surface: 58.431

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.