MMsINC Database Search


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MMsINC code: MMs00487851

Type: Tautomer
Formula: C₁₇H₁₁N₅

SMILES:

n1c2n(N=C3c4c(NC3=N2)cccc4)cc1-c1ccccc1

InChI:

InChI=1/C17H11N5/c1-2-6-11(7-3-1)14-10-22-17(19-14)20-16-15(21-22)12-8-4-5-9-13(12)18-16/h1-10H,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.429 kcal/mol

Physical Properties
Molecular Weight: 285.31 g/mol	logS: -5.81003	SlogP: 3.2716	Reactive groups: 0

Topological Properties
Globularity: 7.63606e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09838	Sterimol/B3: 3.86365
Sterimol/B4: 4.25493	Sterimol/L: 18.0454

Surface and Volume Properties
Accessible surface: 517.121	Positive charged surface: 280.609	Negative charged surface: 236.512	Volume: 270.625
Hydrophobic surface: 383.681	Hydrophilic surface: 133.44

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

search links for this molecule:

Parent related molecule:

MMs00487850
CHEMBLOCK-ZINC00037305