MMsINC Database Search


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MMsINC code: MMs00585347

Type: Neutral
Formula: C₁₆H₁₄N₄

SMILES:

n1ccccc1Nc1ccccc1Nc1ncccc1

InChI:

InChI=1/C16H14N4/c1-2-8-14(20-16-10-4-6-12-18-16)13(7-1)19-15-9-3-5-11-17-15/h1-12H,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9133 kcal/mol

Physical Properties
Molecular Weight: 262.316 g/mol	logS: -2.73176	SlogP: 3.9638	Reactive groups: 0

Topological Properties
Globularity: 0.0198015	Sterimol/B1: 2.40783	Sterimol/B2: 2.42696	Sterimol/B3: 2.94973
Sterimol/B4: 7.31202	Sterimol/L: 15.9165

Surface and Volume Properties
Accessible surface: 502.112	Positive charged surface: 324.691	Negative charged surface: 177.421	Volume: 261.75
Hydrophobic surface: 455.734	Hydrophilic surface: 46.378

Pharmacophoric Properties
Hydrogen bond donors: 2	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.