MMsINC Database Search


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MMsINC code: MMs01966320

Type: Neutral
Formula: C₁₅H₁₅N₅OS

SMILES:

S(CC1=NN(C(=O)C1)c1nc(cc(n1)C)C)c1ncccc1

InChI:

InChI=1/C15H15N5OS/c1-10-7-11(2)18-15(17-10)20-14(21)8-12(19-20)9-22-13-5-3-4-6-16-13/h3-7H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3705 kcal/mol

Physical Properties
Molecular Weight: 313.385 g/mol	logS: -4.05002	SlogP: 2.37344	Reactive groups: 0

Topological Properties
Globularity: 0.00842771	Sterimol/B1: 2.51201	Sterimol/B2: 2.51247	Sterimol/B3: 4.06608
Sterimol/B4: 6.11678	Sterimol/L: 18.0933

Surface and Volume Properties
Accessible surface: 583.489	Positive charged surface: 375.311	Negative charged surface: 208.179	Volume: 294
Hydrophobic surface: 460.139	Hydrophilic surface: 123.35

Pharmacophoric Properties
Hydrogen bond donors: 0	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.