MMsINC Database Search


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MMsINC code: MMs02162674

Type: Neutral
Formula: C₉H₈N₂O

SMILES:

O1c2c(NCC1C#N)cccc2

InChI:

InChI=1/C9H8N2O/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7,11H,6H2/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0925 kcal/mol

Physical Properties
Molecular Weight: 160.176 g/mol	logS: -1.75793	SlogP: 1.38308	Reactive groups: 0

Topological Properties
Globularity: 0.137795	Sterimol/B1: 3.23395	Sterimol/B2: 3.35311	Sterimol/B3: 4.303
Sterimol/B4: 4.6176	Sterimol/L: 9.63623

Surface and Volume Properties
Accessible surface: 345.839	Positive charged surface: 207.955	Negative charged surface: 137.885	Volume: 155
Hydrophobic surface: 225.918	Hydrophilic surface: 119.921

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.