MMsINC Database Search


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MMsINC code: MMs02658189

Type: Neutral
Formula: C₁₁H₈N₂

SMILES:

Nc1cc2c(cc1C#N)cccc2

InChI:

InChI=1/C11H8N2/c12-7-10-5-8-3-1-2-4-9(8)6-11(10)13/h1-6H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6255 kcal/mol

Physical Properties
Molecular Weight: 168.199 g/mol	logS: -3.33457	SlogP: 2.29368	Reactive groups: 0

Topological Properties
Globularity: 1.80182e-07	Sterimol/B1: 2.09716	Sterimol/B2: 2.09847	Sterimol/B3: 3.45997
Sterimol/B4: 4.61525	Sterimol/L: 11.3766

Surface and Volume Properties
Accessible surface: 363.641	Positive charged surface: 186.884	Negative charged surface: 165.686	Volume: 169.5
Hydrophobic surface: 239.826	Hydrophilic surface: 123.815

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.