MMsINC Database Search


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MMsINC code: MMs03932544

Type: Neutral
Formula: C₁₂H₁₇N₃S

SMILES:

S=C1NCN(CN1c1ccccc1)CCC

InChI:

InChI=1/C12H17N3S/c1-2-8-14-9-13-12(16)15(10-14)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3951 kcal/mol

Physical Properties
Molecular Weight: 235.355 g/mol	logS: -2.76249	SlogP: 2.0081	Reactive groups: 0

Topological Properties
Globularity: 0.0928139	Sterimol/B1: 2.54516	Sterimol/B2: 3.34483	Sterimol/B3: 3.52232
Sterimol/B4: 6.228	Sterimol/L: 14.6037

Surface and Volume Properties
Accessible surface: 467.933	Positive charged surface: 306.846	Negative charged surface: 161.087	Volume: 236.125
Hydrophobic surface: 342.087	Hydrophilic surface: 125.846

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.