MMsINC Database Search


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MMsINC code: MMs02716411

Type: Neutral
Formula: C₁₉H₁₄N₆S

SMILES:

S1c2n(N=C1c1cnn(c1C)-c1ccccc1)c(nn2)-c1ccccc1

InChI:

InChI=1/C19H14N6S/c1-13-16(12-20-24(13)15-10-6-3-7-11-15)18-23-25-17(21-22-19(25)26-18)14-8-4-2-5-9-14/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.23 kcal/mol

Physical Properties
Molecular Weight: 358.429 g/mol	logS: -6.56852	SlogP: 3.75482	Reactive groups: 0

Topological Properties
Globularity: 0.0197561	Sterimol/B1: 2.87941	Sterimol/B2: 2.91983	Sterimol/B3: 4.86212
Sterimol/B4: 6.54557	Sterimol/L: 16.8793

Surface and Volume Properties
Accessible surface: 590.513	Positive charged surface: 291.921	Negative charged surface: 298.592	Volume: 331
Hydrophobic surface: 493.452	Hydrophilic surface: 97.061

Pharmacophoric Properties
Hydrogen bond donors: 0	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.