MMsINC Database Search


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MMsINC code: MMs00113958

Type: Neutral
Formula: C₁₆H₁₄N₄

SMILES:

n1c2c(n(C)c1-c1nc3c(n1C)cccc3)cccc2

InChI:

InChI=1/C16H14N4/c1-19-13-9-5-3-7-11(13)17-15(19)16-18-12-8-4-6-10-14(12)20(16)2/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7651 kcal/mol

Physical Properties
Molecular Weight: 262.316 g/mol	logS: -4.95724	SlogP: 3.8454	Reactive groups: 0

Topological Properties
Globularity: 0.00715692	Sterimol/B1: 2.07066	Sterimol/B2: 2.50885	Sterimol/B3: 2.5133
Sterimol/B4: 6.97182	Sterimol/L: 15.4379

Surface and Volume Properties
Accessible surface: 490.831	Positive charged surface: 327.703	Negative charged surface: 163.128	Volume: 263
Hydrophobic surface: 467.201	Hydrophilic surface: 23.63

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00113959
ASINEX-ZINC00301601