MMsINC Database Search


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MMsINC code: MMs02285135

Type: Neutral
Formula: C₁₄H₈N₄

SMILES:

N#CC1(C#N)C(C1(C#N)C#N)c1ccc(cc1)C

InChI:

InChI=1/C14H8N4/c1-10-2-4-11(5-3-10)12-13(6-15,7-16)14(12,8-17)9-18/h2-5,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7758 kcal/mol

Physical Properties
Molecular Weight: 232.246 g/mol	logS: -2.68879	SlogP: 2.15936	Reactive groups: 0

Topological Properties
Globularity: 0.107903	Sterimol/B1: 3.30074	Sterimol/B2: 4.07901	Sterimol/B3: 4.31249
Sterimol/B4: 4.47817	Sterimol/L: 12.6499

Surface and Volume Properties
Accessible surface: 441.776	Positive charged surface: 191.97	Negative charged surface: 249.807	Volume: 228.625
Hydrophobic surface: 207.692	Hydrophilic surface: 234.084

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.