MMsINC Database Search


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MMsINC code: MMs02457211

Type: Neutral
Formula: C₈H₁₀N₄S

SMILES:

S=C(N\N=C/c1nc(ccc1)C)N

InChI:

InChI=1/C8H10N4S/c1-6-3-2-4-7(11-6)5-10-12-8(9)13/h2-5H,1H3,(H3,9,12,13)/b10-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8725 kcal/mol

Physical Properties
Molecular Weight: 194.262 g/mol	logS: -1.77913	SlogP: 0.55712	Reactive groups: 0

Topological Properties
Globularity: 0.0162262	Sterimol/B1: 2.30949	Sterimol/B2: 2.52813	Sterimol/B3: 2.98886
Sterimol/B4: 6.90302	Sterimol/L: 11.7441

Surface and Volume Properties
Accessible surface: 394.649	Positive charged surface: 226.649	Negative charged surface: 168	Volume: 183.125
Hydrophobic surface: 206.817	Hydrophilic surface: 187.832

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.