MMsINC Database Search


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MMsINC code: MMs01354422

Type: Neutral
Formula: C₁₇H₁₉N₅

SMILES:

n1c(cc(nc1-n1nc(cc1Nc1ccc(cc1)C)C)C)C

InChI:

InChI=1/C17H19N5/c1-11-5-7-15(8-6-11)20-16-10-14(4)21-22(16)17-18-12(2)9-13(3)19-17/h5-10,20H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.15 kcal/mol

Physical Properties
Molecular Weight: 293.374 g/mol	logS: -4.38906	SlogP: 3.63958	Reactive groups: 0

Topological Properties
Globularity: 0.0275586	Sterimol/B1: 2.68721	Sterimol/B2: 3.03678	Sterimol/B3: 4.3342
Sterimol/B4: 7.67518	Sterimol/L: 16.3072

Surface and Volume Properties
Accessible surface: 577.456	Positive charged surface: 361.714	Negative charged surface: 215.743	Volume: 298
Hydrophobic surface: 533.738	Hydrophilic surface: 43.718

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.