MMsINC Database Search


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MMsINC code: MMs00432447

Type: Neutral
Formula: C₁₈H₁₆N₄

SMILES:

n1c(nc(N=Nc2cc(ccc2)C)cc1C)-c1ccccc1

InChI:

InChI=1/C18H16N4/c1-13-7-6-10-16(11-13)21-22-17-12-14(2)19-18(20-17)15-8-4-3-5-9-15/h3-12H,1-2H3/b22-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8537 kcal/mol

Physical Properties
Molecular Weight: 288.354 g/mol	logS: -5.96477	SlogP: 5.17584	Reactive groups: 0

Topological Properties
Globularity: 0.166077	Sterimol/B1: 3.60231	Sterimol/B2: 4.23829	Sterimol/B3: 4.31336
Sterimol/B4: 7.31829	Sterimol/L: 13.4869

Surface and Volume Properties
Accessible surface: 529.866	Positive charged surface: 296.047	Negative charged surface: 230.808	Volume: 289.875
Hydrophobic surface: 511.316	Hydrophilic surface: 18.55

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.