MMsINC Database Search


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MMsINC code: MMs02829585

Type: Neutral
Formula: C₁₇H₁₉N₅S

SMILES:

s1c(-c2nc(ncc2)Nc2ccc(N(C)C)cc2)c(nc1C)C

InChI:

InChI=1/C17H19N5S/c1-11-16(23-12(2)19-11)15-9-10-18-17(21-15)20-13-5-7-14(8-6-13)22(3)4/h5-10H,1-4H3,(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1113 kcal/mol

Physical Properties
Molecular Weight: 325.44 g/mol	logS: -3.9765	SlogP: 4.02654	Reactive groups: 0

Topological Properties
Globularity: 0.0161555	Sterimol/B1: 2.13392	Sterimol/B2: 2.35553	Sterimol/B3: 3.23788
Sterimol/B4: 6.74029	Sterimol/L: 19.2466

Surface and Volume Properties
Accessible surface: 586.726	Positive charged surface: 414.643	Negative charged surface: 172.083	Volume: 314.875
Hydrophobic surface: 535.218	Hydrophilic surface: 51.508

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.