MMsINC Database Search


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MMsINC code: MMs03455342

Type: Neutral
Formula: C₁₀H₁₀N₂O₃

SMILES:

Oc1cc(ccc1)C=C(C(=O)N)C(=O)N

InChI:

InChI=1/C10H10N2O3/c11-9(14)8(10(12)15)5-6-2-1-3-7(13)4-6/h1-5,13H,(H2,11,14)(H2,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2413 kcal/mol

Physical Properties
Molecular Weight: 206.201 g/mol	logS: -2.06902	SlogP: -0.2538	Reactive groups: 1

Topological Properties
Globularity: 0.0998016	Sterimol/B1: 2.8819	Sterimol/B2: 3.17622	Sterimol/B3: 3.22506
Sterimol/B4: 5.33619	Sterimol/L: 12.1954

Surface and Volume Properties
Accessible surface: 388.41	Positive charged surface: 229.843	Negative charged surface: 158.567	Volume: 185.875
Hydrophobic surface: 159.728	Hydrophilic surface: 228.682

Pharmacophoric Properties
Hydrogen bond donors: 3	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.