MMsINC Database Search


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MMsINC code: MMs02403334

Type: Tautomer
Formula: C₁₁H₁₀N₆

SMILES:

[nH]1c2ncnc(N)c2nc1-c1cc(N)ccc1

InChI:

InChI=1/C11H10N6/c12-7-3-1-2-6(4-7)10-16-8-9(13)14-5-15-11(8)17-10/h1-5H,12H2,(H3,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8329 kcal/mol

Physical Properties
Molecular Weight: 226.243 g/mol	logS: -3.91062	SlogP: 1.1843	Reactive groups: 0

Topological Properties
Globularity: 4.39844e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09888	Sterimol/B3: 2.43217
Sterimol/B4: 5.90557	Sterimol/L: 13.6328

Surface and Volume Properties
Accessible surface: 425.408	Positive charged surface: 299.317	Negative charged surface: 126.091	Volume: 207.25
Hydrophobic surface: 195.862	Hydrophilic surface: 229.546

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:

MMs02403333
NCID-ZINC04773465