MMsINC Database Search


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MMsINC code: MMs02815411

Type: Neutral
Formula: C₈H₆N₂O

SMILES:

[O-][n+]1c2c(nccc2)ccc1

InChI:

InChI=1/C8H6N2O/c11-10-6-2-3-7-8(10)4-1-5-9-7/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3425 kcal/mol

Physical Properties
Molecular Weight: 146.149 g/mol	logS: -1.01737	SlogP: 0.8682	Reactive groups: 0

Topological Properties
Globularity: 2.51172e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09847	Sterimol/B3: 4.15242
Sterimol/B4: 4.38611	Sterimol/L: 9.76814

Surface and Volume Properties
Accessible surface: 313.196	Positive charged surface: 166.595	Negative charged surface: 146.6	Volume: 135.875
Hydrophobic surface: 253.949	Hydrophilic surface: 59.247

Pharmacophoric Properties
Hydrogen bond donors: 0	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.