MMsINC Database Search


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MMsINC code: MMs01699268

Type: Neutral
Formula: C₂₀H₁₄N₄

SMILES:

n1n(cc(C=C(C#N)C#N)c1-c1ccccc1C)-c1ccccc1

InChI:

InChI=1/C20H14N4/c1-15-7-5-6-10-19(15)20-17(11-16(12-21)13-22)14-24(23-20)18-8-3-2-4-9-18/h2-11,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.238 kcal/mol

Physical Properties
Molecular Weight: 310.36 g/mol	logS: -5.6516	SlogP: 4.27829	Reactive groups: 0

Topological Properties
Globularity: 0.0144191	Sterimol/B1: 2.40522	Sterimol/B2: 2.52493	Sterimol/B3: 3.42967
Sterimol/B4: 10.6376	Sterimol/L: 15.1674

Surface and Volume Properties
Accessible surface: 563.272	Positive charged surface: 267.77	Negative charged surface: 295.502	Volume: 309.875
Hydrophobic surface: 403.222	Hydrophilic surface: 160.05

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.