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MMsINC code: MMs01113220

Type: Neutral
Formula: C₁₀H₁₀N₂O₂

SMILES:

O=C1c2c(NC(=O)C1NC)cccc2

InChI:

InChI=1/C10H10N2O2/c1-11-8-9(13)6-4-2-3-5-7(6)12-10(8)14/h2-5,8,11H,1H3,(H,12,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9181 kcal/mol

Physical Properties
Molecular Weight: 190.202 g/mol	logS: -1.80766	SlogP: 0.4094	Reactive groups: 0

Topological Properties
Globularity: 0.1155	Sterimol/B1: 2.51441	Sterimol/B2: 3.73099	Sterimol/B3: 4.14956
Sterimol/B4: 4.16612	Sterimol/L: 11.2348

Surface and Volume Properties
Accessible surface: 369.414	Positive charged surface: 228.526	Negative charged surface: 140.888	Volume: 178
Hydrophobic surface: 249.262	Hydrophilic surface: 120.152

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01113221
CHEMSTAR-ZINC04506086