MMsINC Database Search


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MMsINC code: MMs00073065

Type: Tautomer
Formula: C₁₄H₁₁N₅

SMILES:

[nH]1c2c(nc1-c1cc3[nH]cnc3cc1)cc(N)cc2

InChI:

InChI=1/C14H11N5/c15-9-2-4-11-13(6-9)19-14(18-11)8-1-3-10-12(5-8)17-7-16-10/h1-7H,15H2,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8727 kcal/mol

Physical Properties
Molecular Weight: 249.277 g/mol	logS: -4.63082	SlogP: 2.6884	Reactive groups: 0

Topological Properties
Globularity: 1.28121e-07	Sterimol/B1: 2.09753	Sterimol/B2: 2.09818	Sterimol/B3: 2.5216
Sterimol/B4: 5.56512	Sterimol/L: 16.0242

Surface and Volume Properties
Accessible surface: 462.722	Positive charged surface: 299.06	Negative charged surface: 163.662	Volume: 235.25
Hydrophobic surface: 312.627	Hydrophilic surface: 150.095

Pharmacophoric Properties
Hydrogen bond donors: 5	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

search links for this molecule:

Parent related molecule:

MMs00073064
ASINEX-ZINC00089316