MMsINC Database Search


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MMsINC code: MMs01737060

Type: Neutral
Formula: C₉H₈N₂O

SMILES:

OCc1nc2c(nc1)cccc2

InChI:

InChI=1/C9H8N2O/c12-6-7-5-10-8-3-1-2-4-9(8)11-7/h1-5,12H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9279 kcal/mol

Physical Properties
Molecular Weight: 160.176 g/mol	logS: -0.60802	SlogP: 1.3885	Reactive groups: 0

Topological Properties
Globularity: 0.0106802	Sterimol/B1: 2.37347	Sterimol/B2: 2.37663	Sterimol/B3: 3.43853
Sterimol/B4: 4.4106	Sterimol/L: 11.9201

Surface and Volume Properties
Accessible surface: 343.915	Positive charged surface: 230.099	Negative charged surface: 113.816	Volume: 153.375
Hydrophobic surface: 248.547	Hydrophilic surface: 95.368

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.