MMsINC Database Search


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MMsINC code: MMs02235355

Type: Neutral
Formula: C₁₇H₂₁N₅

SMILES:

n1c(nc2n(ncc2c1Nc1c(cccc1CC)CC)C)C

InChI:

InChI=1/C17H21N5/c1-5-12-8-7-9-13(6-2)15(12)21-16-14-10-18-22(4)17(14)20-11(3)19-16/h7-10H,5-6H2,1-4H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.846 kcal/mol

Physical Properties
Molecular Weight: 295.39 g/mol	logS: -4.50422	SlogP: 3.89926	Reactive groups: 0

Topological Properties
Globularity: 0.302737	Sterimol/B1: 2.10049	Sterimol/B2: 2.69601	Sterimol/B3: 6.44348
Sterimol/B4: 7.86029	Sterimol/L: 12.1919

Surface and Volume Properties
Accessible surface: 533.568	Positive charged surface: 376.789	Negative charged surface: 155.122	Volume: 298.625
Hydrophobic surface: 431.773	Hydrophilic surface: 101.795

Pharmacophoric Properties
Hydrogen bond donors: 1	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.