MMsINC Database Search


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MMsINC code: MMs03216360

Type: Neutral
Formula: C₈H₈N₂O

SMILES:

O=C=Nc1cc(N)c(cc1)C

InChI:

InChI=1/C8H8N2O/c1-6-2-3-7(10-5-11)4-8(6)9/h2-4H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8769 kcal/mol

Physical Properties
Molecular Weight: 148.165 g/mol	logS: -1.19654	SlogP: 1.54452	Reactive groups: 1

Topological Properties
Globularity: 0.0159726	Sterimol/B1: 2.1005	Sterimol/B2: 2.51207	Sterimol/B3: 2.83022
Sterimol/B4: 5.07513	Sterimol/L: 11.0341

Surface and Volume Properties
Accessible surface: 334.863	Positive charged surface: 196.643	Negative charged surface: 138.22	Volume: 145.625
Hydrophobic surface: 190.037	Hydrophilic surface: 144.826

Pharmacophoric Properties
Hydrogen bond donors: 1	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.