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MMsINC code: MMs01582577

Type: Neutral
Formula: C₁₅H₁₉N₅OS

SMILES:

S=C(NCCOC)N\N=C(\C)/c1ccc(-n2ccnc2)cc1

InChI:

InChI=1/C15H19N5OS/c1-12(18-19-15(22)17-8-10-21-2)13-3-5-14(6-4-13)20-9-7-16-11-20/h3-7,9,11H,8,10H2,1-2H3,(H2,17,19,22)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7894 kcal/mol

Physical Properties
Molecular Weight: 317.417 g/mol	logS: -3.41743	SlogP: 1.7068	Reactive groups: 0

Topological Properties
Globularity: 0.0160797	Sterimol/B1: 1.98928	Sterimol/B2: 2.92029	Sterimol/B3: 3.00448
Sterimol/B4: 9.10452	Sterimol/L: 16.5742

Surface and Volume Properties
Accessible surface: 596.743	Positive charged surface: 389.433	Negative charged surface: 207.311	Volume: 307
Hydrophobic surface: 446.563	Hydrophilic surface: 150.18

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.