MMsINC Database Search


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MMsINC code: MMs03103982

Type: Neutral
Formula: C₈H₆N₂O

SMILES:

o1ncc(c1)-c1ccncc1

InChI:

InChI=1/C8H6N2O/c1-3-9-4-2-7(1)8-5-10-11-6-8/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8584 kcal/mol

Physical Properties
Molecular Weight: 146.149 g/mol	logS: -1.19947	SlogP: 1.7366	Reactive groups: 0

Topological Properties
Globularity: 1.56168e-06	Sterimol/B1: 2.097	Sterimol/B2: 2.10225	Sterimol/B3: 2.43908
Sterimol/B4: 4.82656	Sterimol/L: 10.1254

Surface and Volume Properties
Accessible surface: 309.721	Positive charged surface: 181.238	Negative charged surface: 128.483	Volume: 141.25
Hydrophobic surface: 266.115	Hydrophilic surface: 43.606

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.