MMsINC Database Search


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MMsINC code: MMs01384256

Type: Neutral
Formula: C₁₆H₁₉N₅

SMILES:

n1c(cc(nc1-n1nc(c2c1nc(C)c(C)c2C)C)C)C

InChI:

InChI=1/C16H19N5/c1-8-7-9(2)18-16(17-8)21-15-14(13(6)20-21)11(4)10(3)12(5)19-15/h7H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.763 kcal/mol

Physical Properties
Molecular Weight: 281.363 g/mol	logS: -4.75694	SlogP: 3.06102	Reactive groups: 0

Topological Properties
Globularity: 0.019036	Sterimol/B1: 2.32328	Sterimol/B2: 2.51193	Sterimol/B3: 2.51301
Sterimol/B4: 8.73723	Sterimol/L: 14.266

Surface and Volume Properties
Accessible surface: 537.136	Positive charged surface: 351.073	Negative charged surface: 180.24	Volume: 286.75
Hydrophobic surface: 495.343	Hydrophilic surface: 41.793

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.