MMsINC Database Search


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MMsINC code: MMs02249708

Type: Neutral
Formula: C₇H₈N₄O₂S

SMILES:

S=C1N(c2c(ncnc2)N1CO)CO

InChI:

InChI=1/C7H8N4O2S/c12-3-10-5-1-8-2-9-6(5)11(4-13)7(10)14/h1-2,12-13H,3-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9951 kcal/mol

Physical Properties
Molecular Weight: 212.233 g/mol	logS: -1.30513	SlogP: -0.7125	Reactive groups: 0

Topological Properties
Globularity: 0.0644811	Sterimol/B1: 2.55462	Sterimol/B2: 2.88968	Sterimol/B3: 3.49462
Sterimol/B4: 7.36307	Sterimol/L: 10.3527

Surface and Volume Properties
Accessible surface: 377.947	Positive charged surface: 260.682	Negative charged surface: 117.265	Volume: 176.625
Hydrophobic surface: 125.053	Hydrophilic surface: 252.894

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.