MMsINC Database Search


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MMsINC code: MMs02329323

Type: Tautomer
Formula: C₁₄H₁₄N₈

SMILES:

n1c(nc2nc(N)c(nc2c1N)C(NC)=N)-c1ccccc1

InChI:

InChI=1/C14H14N8/c1-18-10(15)8-11(16)21-14-9(19-8)12(17)20-13(22-14)7-5-3-2-4-6-7/h2-6H,1H3,(H2,15,18)(H4,16,17,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6147 kcal/mol

Physical Properties
Molecular Weight: 294.322 g/mol	logS: -4.07375	SlogP: 0.79597	Reactive groups: 0

Topological Properties
Globularity: 0.00303484	Sterimol/B1: 2.32427	Sterimol/B2: 2.41712	Sterimol/B3: 4.69278
Sterimol/B4: 5.32132	Sterimol/L: 17.0247

Surface and Volume Properties
Accessible surface: 519.404	Positive charged surface: 369.599	Negative charged surface: 145.521	Volume: 271.125
Hydrophobic surface: 267.742	Hydrophilic surface: 251.662

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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:

MMs02329322
NCID-ZINC01699120