MMsINC Database Search


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MMsINC code: MMs01915931

Type: Neutral
Formula: C₁₂H₁₇N₃OS

SMILES:

S=C1NCN(CN1c1cc(ccc1)C)CCO

InChI:

InChI=1/C12H17N3OS/c1-10-3-2-4-11(7-10)15-9-14(5-6-16)8-13-12(15)17/h2-4,7,16H,5-6,8-9H2,1H3,(H,13,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1839 kcal/mol

Physical Properties
Molecular Weight: 251.354 g/mol	logS: -2.50489	SlogP: 0.89882	Reactive groups: 0

Topological Properties
Globularity: 0.150466	Sterimol/B1: 3.06859	Sterimol/B2: 3.31496	Sterimol/B3: 4.61801
Sterimol/B4: 6.65672	Sterimol/L: 12.2851

Surface and Volume Properties
Accessible surface: 479.139	Positive charged surface: 324.91	Negative charged surface: 154.229	Volume: 243.625
Hydrophobic surface: 327.597	Hydrophilic surface: 151.542

Pharmacophoric Properties
Hydrogen bond donors: 2	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.