MMsINC Database Search


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MMsINC code: MMs01741219

Type: Tautomer
Formula: C₁₇H₁₅N₇

SMILES:

n1c(NC(=N)c2cccnc2)cccc1NC(=N)c1cccnc1

InChI:

InChI=1/C17H15N7/c18-16(12-4-2-8-20-10-12)23-14-6-1-7-15(22-14)24-17(19)13-5-3-9-21-11-13/h1-11H,(H4,18,19,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2731 kcal/mol

Physical Properties
Molecular Weight: 317.356 g/mol	logS: -2.57448	SlogP: 2.74654	Reactive groups: 0

Topological Properties
Globularity: 0.00658124	Sterimol/B1: 2.12983	Sterimol/B2: 2.53268	Sterimol/B3: 2.78208
Sterimol/B4: 8.23272	Sterimol/L: 18.5446

Surface and Volume Properties
Accessible surface: 566.916	Positive charged surface: 375.318	Negative charged surface: 191.597	Volume: 297.375
Hydrophobic surface: 414.269	Hydrophilic surface: 152.647

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:

MMs01741218
IBS-ZINC00501020