MMsINC Database Search


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MMsINC code: MMs02212971

Type: Tautomer
Formula: C₁₁H₉N₅S

SMILES:

S(Cc1cccnc1)c1ncnc2[nH]cnc12

InChI:

InChI=1/C11H9N5S/c1-2-8(4-12-3-1)5-17-11-9-10(14-6-13-9)15-7-16-11/h1-4,6-7H,5H2,(H,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3353 kcal/mol

Physical Properties
Molecular Weight: 243.294 g/mol	logS: -3.31436	SlogP: 2.3066	Reactive groups: 0

Topological Properties
Globularity: 0.058072	Sterimol/B1: 2.55867	Sterimol/B2: 3.86274	Sterimol/B3: 4.67357
Sterimol/B4: 5.22696	Sterimol/L: 14.8391

Surface and Volume Properties
Accessible surface: 446.275	Positive charged surface: 329.632	Negative charged surface: 116.643	Volume: 217.375
Hydrophobic surface: 284.783	Hydrophilic surface: 161.492

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02212970
NCID-ZINC00011938