MMsINC Database Search


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MMsINC code: MMs01985250

Type: Neutral
Formula: C₁₀H₈N₂O₂

SMILES:

O=C(C(=O)N)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C10H8N2O2/c11-10(14)9(13)7-5-12-8-4-2-1-3-6(7)8/h1-5,12H,(H2,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.851 kcal/mol

Physical Properties
Molecular Weight: 188.186 g/mol	logS: -2.25825	SlogP: 0.8359	Reactive groups: 0

Topological Properties
Globularity: 7.46121e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09899	Sterimol/B3: 2.46142
Sterimol/B4: 5.85122	Sterimol/L: 12.5613

Surface and Volume Properties
Accessible surface: 365.698	Positive charged surface: 195.332	Negative charged surface: 164.522	Volume: 169.5
Hydrophobic surface: 185.949	Hydrophilic surface: 179.749

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.