MMsINC Database Search


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MMsINC code: MMs01498422

Type: Neutral
Formula: C₁₇H₁₅N₅O₂S

SMILES:

s1ccc(C#N)c1NC(=O)CN(CC=1NC(=O)c2c(N=1)cccc2)C

InChI:

InChI=1/C17H15N5O2S/c1-22(10-15(23)21-17-11(8-18)6-7-25-17)9-14-19-13-5-3-2-4-12(13)16(24)20-14/h2-7H,9-10H2,1H3,(H,21,23)(H,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.829 kcal/mol

Physical Properties
Molecular Weight: 353.406 g/mol	logS: -4.40171	SlogP: 1.96368	Reactive groups: 0

Topological Properties
Globularity: 0.0229926	Sterimol/B1: 2.28597	Sterimol/B2: 3.94943	Sterimol/B3: 4.12533
Sterimol/B4: 5.4582	Sterimol/L: 17.7873

Surface and Volume Properties
Accessible surface: 590.633	Positive charged surface: 345.636	Negative charged surface: 244.997	Volume: 315.375
Hydrophobic surface: 402.534	Hydrophilic surface: 188.099

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.