MMsINC Database Search


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MMsINC code: MMs02818024

Type: Neutral
Formula: C₉H₁₂N₄S

SMILES:

S=C1N=CN(c2nc[nH]c12)CCCC

InChI:

InChI=1/C9H12N4S/c1-2-3-4-13-6-12-9(14)7-8(13)11-5-10-7/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)=2.37426 kcal/mol

Physical Properties
Molecular Weight: 208.289 g/mol	logS: -3.34762	SlogP: 1.7336	Reactive groups: 0

Topological Properties
Globularity: 0.0822629	Sterimol/B1: 2.61391	Sterimol/B2: 3.9439	Sterimol/B3: 4.2232
Sterimol/B4: 4.71847	Sterimol/L: 13.4539

Surface and Volume Properties
Accessible surface: 414.62	Positive charged surface: 278.807	Negative charged surface: 135.813	Volume: 197.5
Hydrophobic surface: 223.196	Hydrophilic surface: 191.424

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

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Ions/Tautomers related molecules: no related molecules available.