MMsINC Database Search


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MMsINC code: MMs02613699

Type: Neutral
Formula: C₁₅H₁₆N₄

SMILES:

n1c2c(ncc1-c1cn(nc1)C(C)(C)C)cccc2

InChI:

InChI=1/C15H16N4/c1-15(2,3)19-10-11(8-17-19)14-9-16-12-6-4-5-7-13(12)18-14/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2375 kcal/mol

Physical Properties
Molecular Weight: 252.321 g/mol	logS: -2.39094	SlogP: 3.5598	Reactive groups: 0

Topological Properties
Globularity: 0.0387918	Sterimol/B1: 2.21172	Sterimol/B2: 3.28938	Sterimol/B3: 4.89188
Sterimol/B4: 5.54758	Sterimol/L: 15.6719

Surface and Volume Properties
Accessible surface: 489.43	Positive charged surface: 319.999	Negative charged surface: 169.431	Volume: 255.25
Hydrophobic surface: 374.926	Hydrophilic surface: 114.504

Pharmacophoric Properties
Hydrogen bond donors: 0	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.