MMsINC Database Search


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MMsINC code: MMs03429913

Type: Neutral
Formula: C₁₅H₁₉N₅

SMILES:

n1c(N)c2c3cc(n(c3ccc2nc1N)CC)C(C)C

InChI:

InChI=1/C15H19N5/c1-4-20-11-6-5-10-13(14(16)19-15(17)18-10)9(11)7-12(20)8(2)3/h5-8H,4H2,1-3H3,(H4,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8063 kcal/mol

Physical Properties
Molecular Weight: 269.352 g/mol	logS: -3.71723	SlogP: 3.1586	Reactive groups: 0

Topological Properties
Globularity: 0.0704419	Sterimol/B1: 2.25889	Sterimol/B2: 2.38248	Sterimol/B3: 4.63451
Sterimol/B4: 7.16906	Sterimol/L: 13.9009

Surface and Volume Properties
Accessible surface: 494.487	Positive charged surface: 338.614	Negative charged surface: 145.997	Volume: 270.625
Hydrophobic surface: 259.118	Hydrophilic surface: 235.369

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.