MMsINC Database Search


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MMsINC code: MMs02244632

Type: Neutral
Formula: C₁₆H₁₉N₅OS

SMILES:

s1cc2c(Nc3ncccc3N=C2N2CCN(CC2)CCO)c1

InChI:

InChI=1/C16H19N5OS/c22-9-8-20-4-6-21(7-5-20)16-12-10-23-11-14(12)18-15-13(19-16)2-1-3-17-15/h1-3,10-11,22H,4-9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.861 kcal/mol

Physical Properties
Molecular Weight: 329.428 g/mol	logS: -1.86953	SlogP: 1.8883	Reactive groups: 0

Topological Properties
Globularity: 0.0695505	Sterimol/B1: 2.3017	Sterimol/B2: 3.04271	Sterimol/B3: 3.94521
Sterimol/B4: 8.19986	Sterimol/L: 16.1176

Surface and Volume Properties
Accessible surface: 558.692	Positive charged surface: 398.86	Negative charged surface: 159.832	Volume: 301.875
Hydrophobic surface: 442.072	Hydrophilic surface: 116.62

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02244633
NCID-ZINC01589298