MMsINC Database Search


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MMsINC code: MMs02536553

Type: Neutral
Formula: C₁₉H₁₈N₆S

SMILES:

S(Cc1ncccc1)c1nc-2nnc(c-2c(n1-c1ccccc1C)N)C

InChI:

InChI=1/C19H18N6S/c1-12-7-3-4-9-15(12)25-17(20)16-13(2)23-24-18(16)22-19(25)26-11-14-8-5-6-10-21-14/h3-10H,11,20H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.927 kcal/mol

Physical Properties
Molecular Weight: 362.461 g/mol	logS: -5.84465	SlogP: 3.91984	Reactive groups: 0

Topological Properties
Globularity: 0.122354	Sterimol/B1: 2.16584	Sterimol/B2: 5.10417	Sterimol/B3: 6.32843
Sterimol/B4: 7.45499	Sterimol/L: 16.3502

Surface and Volume Properties
Accessible surface: 608.542	Positive charged surface: 409.267	Negative charged surface: 195.436	Volume: 339.375
Hydrophobic surface: 535.403	Hydrophilic surface: 73.139

Pharmacophoric Properties
Hydrogen bond donors: 1	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.