MMsINC Database Search


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MMsINC code: MMs01315713

Type: Neutral
Formula: C₁₆H₁₃N₅S

SMILES:

S1c2c(Nc3c1cccc3)cc(cc2)C(Nn1cnnc1)=C

InChI:

InChI=1/C16H13N5S/c1-11(20-21-9-17-18-10-21)12-6-7-16-14(8-12)19-13-4-2-3-5-15(13)22-16/h2-10,19-20H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4948 kcal/mol

Physical Properties
Molecular Weight: 307.381 g/mol	logS: -4.12873	SlogP: 3.7007	Reactive groups: 1

Topological Properties
Globularity: 0.0310371	Sterimol/B1: 2.097	Sterimol/B2: 2.65579	Sterimol/B3: 3.69955
Sterimol/B4: 6.98601	Sterimol/L: 16.024

Surface and Volume Properties
Accessible surface: 513.384	Positive charged surface: 283.408	Negative charged surface: 229.976	Volume: 283.625
Hydrophobic surface: 353.71	Hydrophilic surface: 159.674

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.