MMsINC Database Search


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MMsINC code: MMs02263907

Type: Neutral
Formula: C₁₈H₈N₄

SMILES:

N#Cc1cccc(C#N)c1\C=C\c1c(cccc1C#N)C#N

InChI:

InChI=1/C18H8N4/c19-9-13-3-1-4-14(10-20)17(13)7-8-18-15(11-21)5-2-6-16(18)12-22/h1-8H/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8134 kcal/mol

Physical Properties
Molecular Weight: 280.29 g/mol	logS: -5.66278	SlogP: 3.34374	Reactive groups: 0

Topological Properties
Globularity: 0.154681	Sterimol/B1: 4.2166	Sterimol/B2: 4.59335	Sterimol/B3: 4.59693
Sterimol/B4: 4.72986	Sterimol/L: 14.3416

Surface and Volume Properties
Accessible surface: 515.554	Positive charged surface: 233.885	Negative charged surface: 281.669	Volume: 275.875
Hydrophobic surface: 266.117	Hydrophilic surface: 249.437

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.