MMsINC Database Search


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MMsINC code: MMs00045984

Type: Neutral
Formula: C₈H₁₀N₂O₂

SMILES:

O(C)c1cc(NC(=O)N)ccc1

InChI:

InChI=1/C8H10N2O2/c1-12-7-4-2-3-6(5-7)10-8(9)11/h2-5H,1H3,(H3,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.915 kcal/mol

Physical Properties
Molecular Weight: 166.18 g/mol	logS: -1.58456	SlogP: 1.1858	Reactive groups: 0

Topological Properties
Globularity: 0.0205298	Sterimol/B1: 2.49554	Sterimol/B2: 2.50728	Sterimol/B3: 2.86763
Sterimol/B4: 4.98331	Sterimol/L: 12.619

Surface and Volume Properties
Accessible surface: 363.274	Positive charged surface: 252.668	Negative charged surface: 110.605	Volume: 156.875
Hydrophobic surface: 225.355	Hydrophilic surface: 137.919

Pharmacophoric Properties
Hydrogen bond donors: 2	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.