MMsINC Database Search


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MMsINC code: MMs03771046

Type: Neutral
Formula: C₉H₁₁N₃S

SMILES:

S=C(\N=C(\N)/c1ccc(cc1)C)N

InChI:

InChI=1/C9H11N3S/c1-6-2-4-7(5-3-6)8(10)12-9(11)13/h2-5H,1H3,(H4,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6623 kcal/mol

Physical Properties
Molecular Weight: 193.274 g/mol	logS: -3.5936	SlogP: 0.94392	Reactive groups: 0

Topological Properties
Globularity: 0.0328648	Sterimol/B1: 2.55825	Sterimol/B2: 3.37839	Sterimol/B3: 4.06278
Sterimol/B4: 4.09879	Sterimol/L: 12.8532

Surface and Volume Properties
Accessible surface: 401.316	Positive charged surface: 222.064	Negative charged surface: 179.252	Volume: 186.375
Hydrophobic surface: 213.889	Hydrophilic surface: 187.427

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

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Ions/Tautomers related molecules: no related molecules available.