MMsINC Database Search


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MMsINC code: MMs02360162

Type: Neutral
Formula: C₁₂H₁₀N₂

SMILES:

Nc1c2c(cc(C)c1C#N)cccc2

InChI:

InChI=1/C12H10N2/c1-8-6-9-4-2-3-5-10(9)12(14)11(8)7-13/h2-6H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5572 kcal/mol

Physical Properties
Molecular Weight: 182.226 g/mol	logS: -3.80849	SlogP: 2.6021	Reactive groups: 0

Topological Properties
Globularity: 0.0110483	Sterimol/B1: 2.10216	Sterimol/B2: 2.51206	Sterimol/B3: 2.87639
Sterimol/B4: 6.00554	Sterimol/L: 11.3456

Surface and Volume Properties
Accessible surface: 377.579	Positive charged surface: 197.578	Negative charged surface: 169.38	Volume: 186.875
Hydrophobic surface: 270.887	Hydrophilic surface: 106.692

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