MMsINC Database Search


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MMsINC code: MMs02740082

Type: Neutral
Formula: C₁₈H₁₄N₄

SMILES:

n1(c2c(cccc2)c(C#N)c1CNc1ccccc1C#N)C

InChI:

InChI=1/C18H14N4/c1-22-17-9-5-3-7-14(17)15(11-20)18(22)12-21-16-8-4-2-6-13(16)10-19/h2-9,21H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2646 kcal/mol

Physical Properties
Molecular Weight: 286.338 g/mol	logS: -3.98793	SlogP: 4.15937	Reactive groups: 0

Topological Properties
Globularity: 0.108943	Sterimol/B1: 2.13883	Sterimol/B2: 3.31521	Sterimol/B3: 5.8441
Sterimol/B4: 7.93643	Sterimol/L: 15.8187

Surface and Volume Properties
Accessible surface: 538.526	Positive charged surface: 291.422	Negative charged surface: 241.544	Volume: 289
Hydrophobic surface: 388.533	Hydrophilic surface: 149.993

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.