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MMsINC code: MMs00731520

Type: Neutral
Formula: C₁₀H₁₀N₂O₂

SMILES:

O(C)c1ccc(cc1)C(=O)NCC#N

InChI:

InChI=1/C10H10N2O2/c1-14-9-4-2-8(3-5-9)10(13)12-7-6-11/h2-5H,7H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7245 kcal/mol

Physical Properties
Molecular Weight: 190.202 g/mol	logS: -1.95876	SlogP: 0.948584	Reactive groups: 0

Topological Properties
Globularity: 0.0132804	Sterimol/B1: 2.37526	Sterimol/B2: 2.37602	Sterimol/B3: 3.4153
Sterimol/B4: 5.32279	Sterimol/L: 13.9602

Surface and Volume Properties
Accessible surface: 403.056	Positive charged surface: 251.3	Negative charged surface: 151.756	Volume: 184.5
Hydrophobic surface: 258.418	Hydrophilic surface: 144.638

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.