MMsINC Database Search


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MMsINC code: MMs02338773

Type: Neutral
Formula: C₉H₈N₂O

SMILES:

O=C(n1ncc2c1cccc2)C

InChI:

InChI=1/C9H8N2O/c1-7(12)11-9-5-3-2-4-8(9)6-10-11/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2629 kcal/mol

Physical Properties
Molecular Weight: 160.176 g/mol	logS: -1.95628	SlogP: 1.6964	Reactive groups: 0

Topological Properties
Globularity: 0.0127707	Sterimol/B1: 2.09872	Sterimol/B2: 2.51208	Sterimol/B3: 3.70453
Sterimol/B4: 4.79355	Sterimol/L: 11.2584

Surface and Volume Properties
Accessible surface: 345.877	Positive charged surface: 201.529	Negative charged surface: 138.783	Volume: 156.25
Hydrophobic surface: 295.962	Hydrophilic surface: 49.915

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.