MMsINC Database Search


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MMsINC code: MMs02109478

Type: Neutral
Formula: C₉H₁₀N₄S

SMILES:

S=C(Nc1cc2c(nn(c2)C)cc1)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7596 kcal/mol

Physical Properties
Molecular Weight: 206.273 g/mol	logS: -2.74598	SlogP: 1.588	Reactive groups: 0

Topological Properties
Globularity: 0.0236473	Sterimol/B1: 2.4922	Sterimol/B2: 3.39836	Sterimol/B3: 3.63034
Sterimol/B4: 5.35279	Sterimol/L: 13.0804

Surface and Volume Properties
Accessible surface: 406.662	Positive charged surface: 250.526	Negative charged surface: 151.537	Volume: 188.625
Hydrophobic surface: 207.801	Hydrophilic surface: 198.861

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.