MMsINC Database Search


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MMsINC code: MMs02119138

Type: Neutral
Formula: C₁₆H₁₄N₄

SMILES:

n1ccccc1/C(=N\Nc1c2ncccc2ccc1)/C

InChI:

InChI=1/C16H14N4/c1-12(14-8-2-3-10-17-14)19-20-15-9-4-6-13-7-5-11-18-16(13)15/h2-11,20H,1H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2722 kcal/mol

Physical Properties
Molecular Weight: 262.316 g/mol	logS: -2.79639	SlogP: 3.4659	Reactive groups: 0

Topological Properties
Globularity: 0.00306346	Sterimol/B1: 2.09947	Sterimol/B2: 2.21134	Sterimol/B3: 2.51144
Sterimol/B4: 7.44346	Sterimol/L: 16.1912

Surface and Volume Properties
Accessible surface: 508.446	Positive charged surface: 319.667	Negative charged surface: 183.469	Volume: 265.625
Hydrophobic surface: 462.732	Hydrophilic surface: 45.714

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.