MMsINC Database Search


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MMsINC code: MMs02254254

Type: Tautomer
Formula: C₉H₁₂N₄S

SMILES:

S=C1N(C=Nc2nc[nH]c12)CCCC

InChI:

InChI=1/C9H12N4S/c1-2-3-4-13-6-12-8-7(9(13)14)10-5-11-8/h5-6H,2-4H2,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.2112 kcal/mol

Physical Properties
Molecular Weight: 208.289 g/mol	logS: -3.34762	SlogP: 1.8607	Reactive groups: 0

Topological Properties
Globularity: 0.0731638	Sterimol/B1: 2.26455	Sterimol/B2: 3.80599	Sterimol/B3: 4.34083
Sterimol/B4: 4.6231	Sterimol/L: 13.8592

Surface and Volume Properties
Accessible surface: 405.096	Positive charged surface: 275.118	Negative charged surface: 129.978	Volume: 198
Hydrophobic surface: 221.264	Hydrophilic surface: 183.832

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02254253
NCID-ZINC01601275