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MMsINC code: MMs01531826

Type: Tautomer
Formula: C₁₆H₁₅N₅

SMILES:

n12c3c(nc1NC(=NC2c1ccc(cc1)C)N)cccc3

InChI:

InChI=1/C16H15N5/c1-10-6-8-11(9-7-10)14-19-15(17)20-16-18-12-4-2-3-5-13(12)21(14)16/h2-9,14H,1H3,(H3,17,18,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3657 kcal/mol

Physical Properties
Molecular Weight: 277.331 g/mol	logS: -4.81579	SlogP: 2.72732	Reactive groups: 0

Topological Properties
Globularity: 0.153842	Sterimol/B1: 2.47599	Sterimol/B2: 3.96875	Sterimol/B3: 4.55311
Sterimol/B4: 7.90368	Sterimol/L: 12.8485

Surface and Volume Properties
Accessible surface: 498.815	Positive charged surface: 303.123	Negative charged surface: 195.692	Volume: 267.75
Hydrophobic surface: 350.864	Hydrophilic surface: 147.951

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01531825
ENAMINE-ZINC04149138