MMsINC Database Search


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MMsINC code: MMs00882853

Type: Neutral
Formula: C₁₄H₁₅N₅OS

SMILES:

S(CCO)c1nc2-c(n1)n(cnc2N)Cc1ccccc1

InChI:

InChI=1/C14H15N5OS/c15-12-11-13(18-14(17-11)21-7-6-20)19(9-16-12)8-10-4-2-1-3-5-10/h1-5,9,20H,6-8,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6871 kcal/mol

Physical Properties
Molecular Weight: 301.374 g/mol	logS: -4.58659	SlogP: 1.7592	Reactive groups: 0

Topological Properties
Globularity: 0.0698685	Sterimol/B1: 2.19216	Sterimol/B2: 2.86112	Sterimol/B3: 5.00398
Sterimol/B4: 8.10996	Sterimol/L: 16.2561

Surface and Volume Properties
Accessible surface: 540.684	Positive charged surface: 346.141	Negative charged surface: 194.543	Volume: 277.25
Hydrophobic surface: 341.531	Hydrophilic surface: 199.153

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.