MMsINC Database Search


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MMsINC code: MMs01755218

Type: Neutral
Formula: C₁₇H₁₇N₃OS

SMILES:

s1c2CCCc2c2c1ncnc2Nc1ccc(OCC)cc1

InChI:

InChI=1/C17H17N3OS/c1-2-21-12-8-6-11(7-9-12)20-16-15-13-4-3-5-14(13)22-17(15)19-10-18-16/h6-10H,2-5H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7483 kcal/mol

Physical Properties
Molecular Weight: 311.409 g/mol	logS: -5.43543	SlogP: 4.32224	Reactive groups: 0

Topological Properties
Globularity: 0.0235227	Sterimol/B1: 2.789	Sterimol/B2: 3.0624	Sterimol/B3: 4.03402
Sterimol/B4: 6.38857	Sterimol/L: 17.327

Surface and Volume Properties
Accessible surface: 559.443	Positive charged surface: 370.909	Negative charged surface: 182.862	Volume: 294.375
Hydrophobic surface: 457.519	Hydrophilic surface: 101.924

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.