MMsINC Database Search


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MMsINC code: MMs01941372

Type: Neutral
Formula: C₁₈H₁₆N₆

SMILES:

n1ccccc1Nc1ncnc2n(c(C)c(c12)C)-c1cccnc1

InChI:

InChI=1/C18H16N6/c1-12-13(2)24(14-6-5-8-19-10-14)18-16(12)17(21-11-22-18)23-15-7-3-4-9-20-15/h3-11H,1-2H3,(H,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4833 kcal/mol

Physical Properties
Molecular Weight: 316.368 g/mol	logS: -3.73299	SlogP: 3.57094	Reactive groups: 0

Topological Properties
Globularity: 0.029387	Sterimol/B1: 2.21135	Sterimol/B2: 3.02642	Sterimol/B3: 3.72403
Sterimol/B4: 7.8332	Sterimol/L: 17.2114

Surface and Volume Properties
Accessible surface: 557.916	Positive charged surface: 389.856	Negative charged surface: 162.254	Volume: 307
Hydrophobic surface: 469.432	Hydrophilic surface: 88.484

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.