MMsINC Database Search


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MMsINC code: MMs02990236

Type: Neutral
Formula: C₁₇H₁₇N₃S

SMILES:

s1cc(nc1NCCc1ccc(nc1)C)-c1ccccc1

InChI:

InChI=1/C17H17N3S/c1-13-7-8-14(11-19-13)9-10-18-17-20-16(12-21-17)15-5-3-2-4-6-15/h2-8,11-12H,9-10H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8753 kcal/mol

Physical Properties
Molecular Weight: 295.41 g/mol	logS: -3.93251	SlogP: 4.16809	Reactive groups: 0

Topological Properties
Globularity: 0.0239327	Sterimol/B1: 3.30753	Sterimol/B2: 3.43586	Sterimol/B3: 3.80301
Sterimol/B4: 4.78608	Sterimol/L: 19.847

Surface and Volume Properties
Accessible surface: 570.937	Positive charged surface: 338.545	Negative charged surface: 232.393	Volume: 295.625
Hydrophobic surface: 515.367	Hydrophilic surface: 55.57

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.