MMsINC Database Search


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MMsINC code: MMs01086810

Type: Neutral
Formula: C₂₀H₁₃N₃

SMILES:

[nH]1c(-c2ccccc2)c(cc1-c1ccccc1)C=C(C#N)C#N

InChI:

InChI=1/C20H13N3/c21-13-15(14-22)11-18-12-19(16-7-3-1-4-8-16)23-20(18)17-9-5-2-6-10-17/h1-12,23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9678 kcal/mol

Physical Properties
Molecular Weight: 295.345 g/mol	logS: -5.86217	SlogP: 4.77927	Reactive groups: 0

Topological Properties
Globularity: 0.0280663	Sterimol/B1: 2.83634	Sterimol/B2: 2.90591	Sterimol/B3: 3.91668
Sterimol/B4: 8.37403	Sterimol/L: 15.2376

Surface and Volume Properties
Accessible surface: 548.258	Positive charged surface: 262.913	Negative charged surface: 285.345	Volume: 298.75
Hydrophobic surface: 388.659	Hydrophilic surface: 159.599

Pharmacophoric Properties
Hydrogen bond donors: 1	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.