MMsINC Database Search


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MMsINC code: MMs01946746

Type: Neutral
Formula: C₁₈H₁₆N₆

SMILES:

n1c(nc(-n2nccc2)cc1-n1nc(cc1C)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7496 kcal/mol

Physical Properties
Molecular Weight: 316.368 g/mol	logS: -4.53052	SlogP: 3.13184	Reactive groups: 0

Topological Properties
Globularity: 0.0237772	Sterimol/B1: 2.51702	Sterimol/B2: 4.12399	Sterimol/B3: 6.4231
Sterimol/B4: 7.69263	Sterimol/L: 15.2726

Surface and Volume Properties
Accessible surface: 577.551	Positive charged surface: 332.372	Negative charged surface: 239.697	Volume: 309.875
Hydrophobic surface: 488.287	Hydrophilic surface: 89.264

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.