MMsINC Database Search


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MMsINC code: MMs02107504

Type: Neutral
Formula: C₁₆H₁₇N₅S

SMILES:

S(C)c1nc(N2CCCC2)c2c(n1)n(nc2)-c1ccccc1

InChI:

InChI=1/C16H17N5S/c1-22-16-18-14(20-9-5-6-10-20)13-11-17-21(15(13)19-16)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.93 kcal/mol

Physical Properties
Molecular Weight: 311.413 g/mol	logS: -5.46702	SlogP: 3.1376	Reactive groups: 0

Topological Properties
Globularity: 0.0439942	Sterimol/B1: 2.53776	Sterimol/B2: 3.05985	Sterimol/B3: 3.38747
Sterimol/B4: 8.20764	Sterimol/L: 15.7775

Surface and Volume Properties
Accessible surface: 539.139	Positive charged surface: 340.891	Negative charged surface: 194.585	Volume: 294.375
Hydrophobic surface: 441.646	Hydrophilic surface: 97.493

Pharmacophoric Properties
Hydrogen bond donors: 0	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.