MMsINC Database Search


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MMsINC code: MMs00278877

Type: Neutral
Formula: C₉H₈N₂O

SMILES:

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

InChI:

InChI=1/C9H8N2O/c10-9(12)7-5-11-8-4-2-1-3-6(7)8/h1-5,11H,(H2,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9755 kcal/mol

Physical Properties
Molecular Weight: 160.176 g/mol	logS: -1.9269	SlogP: 1.2668	Reactive groups: 0

Topological Properties
Globularity: 1.31227e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09855	Sterimol/B3: 2.48632
Sterimol/B4: 5.61886	Sterimol/L: 11.1952

Surface and Volume Properties
Accessible surface: 339.686	Positive charged surface: 184.144	Negative charged surface: 149.699	Volume: 153.75
Hydrophobic surface: 189.772	Hydrophilic surface: 149.914

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.