MMsINC Database Search


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MMsINC code: MMs03702590

Type: Neutral
Formula: C₁₈H₁₄N₄

SMILES:

n1c(cc(-c2ccc(cc2)C)c(C#N)c1N)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9064 kcal/mol

Physical Properties
Molecular Weight: 286.338 g/mol	logS: -4.51595	SlogP: 3.5729	Reactive groups: 0

Topological Properties
Globularity: 0.0293634	Sterimol/B1: 2.97263	Sterimol/B2: 3.1049	Sterimol/B3: 3.68593
Sterimol/B4: 7.3372	Sterimol/L: 15.9604

Surface and Volume Properties
Accessible surface: 539.227	Positive charged surface: 323.769	Negative charged surface: 211.259	Volume: 286.125
Hydrophobic surface: 390.052	Hydrophilic surface: 149.175

Pharmacophoric Properties
Hydrogen bond donors: 1	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.