MMsINC Database Search


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MMsINC code: MMs02333437

Type: Neutral
Formula: C₁₂H₈N₂O₂

SMILES:

O(C(=O)c1nc2c(cc1C#N)cccc2)C

InChI:

InChI=1/C12H8N2O2/c1-16-12(15)11-9(7-13)6-8-4-2-3-5-10(8)14-11/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6425 kcal/mol

Physical Properties
Molecular Weight: 212.208 g/mol	logS: -2.859	SlogP: 1.89308	Reactive groups: 0

Topological Properties
Globularity: 0.00711921	Sterimol/B1: 2.37487	Sterimol/B2: 2.37524	Sterimol/B3: 3.00168
Sterimol/B4: 6.83541	Sterimol/L: 12.849

Surface and Volume Properties
Accessible surface: 414.182	Positive charged surface: 244.996	Negative charged surface: 163.651	Volume: 198.875
Hydrophobic surface: 288.907	Hydrophilic surface: 125.275

Pharmacophoric Properties
Hydrogen bond donors: 0	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.