MMsINC Database Search


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MMsINC code: MMs00600990

Type: Neutral
Formula: C₁₄H₈N₂

SMILES:

N#CC(=Cc1c2c(ccc1)cccc2)C#N

InChI:

InChI=1/C14H8N2/c15-9-11(10-16)8-13-6-3-5-12-4-1-2-7-14(12)13/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7616 kcal/mol

Physical Properties
Molecular Weight: 204.232 g/mol	logS: -4.50647	SlogP: 3.27037	Reactive groups: 0

Topological Properties
Globularity: 0.0287544	Sterimol/B1: 2.66648	Sterimol/B2: 3.18216	Sterimol/B3: 3.49928
Sterimol/B4: 5.98135	Sterimol/L: 12.7848

Surface and Volume Properties
Accessible surface: 411.362	Positive charged surface: 188.066	Negative charged surface: 212.915	Volume: 207.625
Hydrophobic surface: 270.733	Hydrophilic surface: 140.629

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.