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MMsINC code: MMs03948400

Type: Neutral
Formula: C₁₀H₁₁N₅O₂S

SMILES:

S=C1NC(=O)C(=CNCCc2nc[nH]c2)C(=O)N1

InChI:

InChI=1/C10H11N5O2S/c16-8-7(9(17)15-10(18)14-8)4-11-2-1-6-3-12-5-13-6/h3-5,11H,1-2H2,(H,12,13)(H2,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.4817 kcal/mol

Physical Properties
Molecular Weight: 265.297 g/mol	logS: -2.41668	SlogP: -1.04343	Reactive groups: 0

Topological Properties
Globularity: 0.0187815	Sterimol/B1: 2.097	Sterimol/B2: 2.71548	Sterimol/B3: 3.43308
Sterimol/B4: 5.19093	Sterimol/L: 16.8862

Surface and Volume Properties
Accessible surface: 475.671	Positive charged surface: 288.983	Negative charged surface: 186.689	Volume: 226.75
Hydrophobic surface: 184.598	Hydrophilic surface: 291.073

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03948401
TOSLAB-ZINC03766898