MMsINC Database Search


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MMsINC code: MMs00191073

Type: Tautomer
Formula: C₁₀H₁₀N₆

SMILES:

n1c2c(n(c1)CNn1cnnc1)cccc2

InChI:

InChI=1/C10H10N6/c1-2-4-10-9(3-1)11-5-15(10)8-14-16-6-12-13-7-16/h1-7,14H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3615 kcal/mol

Physical Properties
Molecular Weight: 214.232 g/mol	logS: -1.38823	SlogP: 1.0954	Reactive groups: 0

Topological Properties
Globularity: 0.0781748	Sterimol/B1: 3.32911	Sterimol/B2: 3.37451	Sterimol/B3: 3.55946
Sterimol/B4: 5.61165	Sterimol/L: 13.1803

Surface and Volume Properties
Accessible surface: 420.552	Positive charged surface: 263.608	Negative charged surface: 156.944	Volume: 198.625
Hydrophobic surface: 313.176	Hydrophilic surface: 107.376

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:

MMs00191072
ASINEX-ZINC00847952