MMsINC Database Search


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MMsINC code: MMs02221672

Type: Tautomer
Formula: C₉H₁₁N₃S

SMILES:

S=C(N)c1cc(ccc1)\C=N/NC

InChI:

InChI=1/C9H11N3S/c1-11-12-6-7-3-2-4-8(5-7)9(10)13/h2-6,11H,1H3,(H2,10,13)/b12-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7933 kcal/mol

Physical Properties
Molecular Weight: 193.274 g/mol	logS: -2.48856	SlogP: 0.8741	Reactive groups: 0

Topological Properties
Globularity: 0.0335525	Sterimol/B1: 2.26523	Sterimol/B2: 3.2344	Sterimol/B3: 3.75323
Sterimol/B4: 4.67263	Sterimol/L: 12.944

Surface and Volume Properties
Accessible surface: 407.834	Positive charged surface: 256.744	Negative charged surface: 151.09	Volume: 188.375
Hydrophobic surface: 227.474	Hydrophilic surface: 180.36

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02221671
NCID-ZINC01558751