MMsINC Database Search


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MMsINC code: MMs02610225

Type: Neutral
Formula: C₁₉H₁₅N₅S

SMILES:

s1cccc1-c1cc(cnc1)-c1nc(nc(Nc2ccncc2)c1)C

InChI:

InChI=1/C19H15N5S/c1-13-22-17(10-19(23-13)24-16-4-6-20-7-5-16)14-9-15(12-21-11-14)18-3-2-8-25-18/h2-12H,1H3,(H,20,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8353 kcal/mol

Physical Properties
Molecular Weight: 345.43 g/mol	logS: -4.13944	SlogP: 4.71412	Reactive groups: 0

Topological Properties
Globularity: 0.0103169	Sterimol/B1: 1.969	Sterimol/B2: 2.53937	Sterimol/B3: 3.16263
Sterimol/B4: 7.72944	Sterimol/L: 19.2397

Surface and Volume Properties
Accessible surface: 596.673	Positive charged surface: 367.122	Negative charged surface: 224.434	Volume: 324
Hydrophobic surface: 514.968	Hydrophilic surface: 81.705

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.