MMsINC Database Search


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MMsINC code: MMs00873017

Type: Neutral
Formula: C₁₀H₈N₂O₃

SMILES:

O=C1c2c(N(CC(=O)N)C1=O)cccc2

InChI:

InChI=1/C10H8N2O3/c11-8(13)5-12-7-4-2-1-3-6(7)9(14)10(12)15/h1-4H,5H2,(H2,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.881 kcal/mol

Physical Properties
Molecular Weight: 204.185 g/mol	logS: -2.21329	SlogP: -0.2988	Reactive groups: 0

Topological Properties
Globularity: 0.0718707	Sterimol/B1: 2.94585	Sterimol/B2: 3.21824	Sterimol/B3: 3.41485
Sterimol/B4: 5.99798	Sterimol/L: 11.4264

Surface and Volume Properties
Accessible surface: 382.918	Positive charged surface: 206.681	Negative charged surface: 176.237	Volume: 179.125
Hydrophobic surface: 182.923	Hydrophilic surface: 199.995

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.