MMsINC Database Search


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MMsINC code: MMs03233676

Type: Neutral
Formula: C₁₀H₆N₂O

SMILES:

Oc1c2c(ncc1C#N)cccc2

InChI:

InChI=1/C10H6N2O/c11-5-7-6-12-9-4-2-1-3-8(9)10(7)13/h1-4,6H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0872 kcal/mol

Physical Properties
Molecular Weight: 170.171 g/mol	logS: -1.9624	SlogP: 1.81208	Reactive groups: 0

Topological Properties
Globularity: 0.00583955	Sterimol/B1: 2.14024	Sterimol/B2: 2.20247	Sterimol/B3: 2.9337
Sterimol/B4: 4.83813	Sterimol/L: 11.9459

Surface and Volume Properties
Accessible surface: 349.409	Positive charged surface: 192.276	Negative charged surface: 151.598	Volume: 160
Hydrophobic surface: 213.681	Hydrophilic surface: 135.728

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.