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MMsINC code: MMs02177471

Type: Neutral
Formula: C₁₀H₈N₂O₂

SMILES:

OC(=O)c1ccncc1-n1cccc1

InChI:

InChI=1/C10H8N2O2/c13-10(14)8-3-4-11-7-9(8)12-5-1-2-6-12/h1-7H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5458 kcal/mol

Physical Properties
Molecular Weight: 188.186 g/mol	logS: -0.25723	SlogP: 1.5705	Reactive groups: 0

Topological Properties
Globularity: 0.0700006	Sterimol/B1: 2.45301	Sterimol/B2: 3.33056	Sterimol/B3: 4.44227
Sterimol/B4: 4.75864	Sterimol/L: 11.1322

Surface and Volume Properties
Accessible surface: 364.791	Positive charged surface: 229.893	Negative charged surface: 134.898	Volume: 172.5
Hydrophobic surface: 247.81	Hydrophilic surface: 116.981

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02177472
MDPI-ZINC03844226