MMsINC Database Search


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MMsINC code: MMs02389186

Type: Neutral
Formula: C₁₉H₁₅N₅S

SMILES:

S(C)c1nc(N)c2nc(c(nc2n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C19H15N5S/c1-25-19-23-17(20)16-18(24-19)22-15(13-10-6-3-7-11-13)14(21-16)12-8-4-2-5-9-12/h2-11H,1H3,(H2,20,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.4 kcal/mol

Physical Properties
Molecular Weight: 345.43 g/mol	logS: -7.26964	SlogP: 4.0579	Reactive groups: 0

Topological Properties
Globularity: 0.0401186	Sterimol/B1: 3.08632	Sterimol/B2: 3.26787	Sterimol/B3: 4.94065
Sterimol/B4: 6.45712	Sterimol/L: 16.046

Surface and Volume Properties
Accessible surface: 576.56	Positive charged surface: 333.481	Negative charged surface: 238.272	Volume: 321.5
Hydrophobic surface: 388.305	Hydrophilic surface: 188.255

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.