MMsINC Database Search


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MMsINC code: MMs00124136

Type: Neutral
Formula: C₁₄H₈N₂

SMILES:

N#Cc1cc(ccc1C#N)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3546 kcal/mol

Physical Properties
Molecular Weight: 204.232 g/mol	logS: -4.51312	SlogP: 3.09697	Reactive groups: 0

Topological Properties
Globularity: 7.13745e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10424	Sterimol/B3: 4.24643
Sterimol/B4: 4.68006	Sterimol/L: 14.0656

Surface and Volume Properties
Accessible surface: 424.336	Positive charged surface: 178.571	Negative charged surface: 234.693	Volume: 208.875
Hydrophobic surface: 280.72	Hydrophilic surface: 143.616

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.