MMsINC Database Search


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MMsINC code: MMs02396321

Type: Tautomer
Formula: C₉H₁₀N₄S

SMILES:

S(C\C=C/C)c1ncnc2[nH]cnc12

InChI:

InChI=1/C9H10N4S/c1-2-3-4-14-9-7-8(11-5-10-7)12-6-13-9/h2-3,5-6H,4H2,1H3,(H,10,11,12,13)/b3-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.622 kcal/mol

Physical Properties
Molecular Weight: 206.273 g/mol	logS: -3.63123	SlogP: 2.0211	Reactive groups: 0

Topological Properties
Globularity: 0.0643842	Sterimol/B1: 2.0981	Sterimol/B2: 4.12004	Sterimol/B3: 4.31905
Sterimol/B4: 4.37418	Sterimol/L: 13.0221

Surface and Volume Properties
Accessible surface: 413.49	Positive charged surface: 292.738	Negative charged surface: 120.752	Volume: 191
Hydrophobic surface: 232.675	Hydrophilic surface: 180.815

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs02396320
NCID-ZINC04715350