MMsINC Database Search


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MMsINC code: MMs00058259

Type: Neutral
Formula: C₁₀H₈N₂O₂

SMILES:

O=[N+]([O-])c1c2c(cccc2)c(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9041 kcal/mol

Physical Properties
Molecular Weight: 188.186 g/mol	logS: -3.77387	SlogP: 2.3302	Reactive groups: 0

Topological Properties
Globularity: 0.00902022	Sterimol/B1: 2.40152	Sterimol/B2: 2.48978	Sterimol/B3: 2.68558
Sterimol/B4: 7.24308	Sterimol/L: 10.0836

Surface and Volume Properties
Accessible surface: 357.456	Positive charged surface: 159.904	Negative charged surface: 187.171	Volume: 170.375
Hydrophobic surface: 228.641	Hydrophilic surface: 128.815

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.