MMsINC Database Search


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MMsINC code: MMs02308725

Type: Tautomer
Formula: C₈H₇N₅S

SMILES:

S1CCN=C1c1ncnc2nc[nH]c12

InChI:

InChI=1/C8H7N5S/c1-2-14-8(9-1)6-5-7(12-3-10-5)13-4-11-6/h3-4H,1-2H2,(H,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2239 kcal/mol

Physical Properties
Molecular Weight: 205.245 g/mol	logS: -3.22122	SlogP: 0.8463	Reactive groups: 0

Topological Properties
Globularity: 0.0210389	Sterimol/B1: 2.38077	Sterimol/B2: 2.38235	Sterimol/B3: 2.50299
Sterimol/B4: 6.88514	Sterimol/L: 10.7083

Surface and Volume Properties
Accessible surface: 366.76	Positive charged surface: 267.53	Negative charged surface: 99.2294	Volume: 175.25
Hydrophobic surface: 197.231	Hydrophilic surface: 169.529

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02308724
NCID-ZINC01672686