MMsINC Database Search


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MMsINC code: MMs02584441

Type: Neutral
Formula: C₁₆H₁₄N₄

SMILES:

n1cnc2c(cccc2)c1N\N=C(\C)/c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8819 kcal/mol

Physical Properties
Molecular Weight: 262.316 g/mol	logS: -4.37387	SlogP: 3.4659	Reactive groups: 0

Topological Properties
Globularity: 0.00301018	Sterimol/B1: 2.01906	Sterimol/B2: 2.10329	Sterimol/B3: 2.5121
Sterimol/B4: 7.44105	Sterimol/L: 16.356

Surface and Volume Properties
Accessible surface: 505.695	Positive charged surface: 291.93	Negative charged surface: 208.447	Volume: 261.125
Hydrophobic surface: 414.416	Hydrophilic surface: 91.279

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.