MMsINC Database Search


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MMsINC code: MMs02364705

Type: Neutral
Formula: C₁₁H₈N₄O₂S

SMILES:

S=C1NC(=NN1)CN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C11H8N4O2S/c16-9-6-3-1-2-4-7(6)10(17)15(9)5-8-12-11(18)14-13-8/h1-4H,5H2,(H2,12,13,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1321 kcal/mol

Physical Properties
Molecular Weight: 260.277 g/mol	logS: -3.74475	SlogP: 0.0738	Reactive groups: 0

Topological Properties
Globularity: 0.121911	Sterimol/B1: 3.31433	Sterimol/B2: 3.49844	Sterimol/B3: 4.07828
Sterimol/B4: 4.68108	Sterimol/L: 14.8718

Surface and Volume Properties
Accessible surface: 452.38	Positive charged surface: 219.555	Negative charged surface: 232.825	Volume: 218
Hydrophobic surface: 199.782	Hydrophilic surface: 252.598

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.