MMsINC Database Search


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MMsINC code: MMs00500116

Type: Neutral
Formula: C₁₆H₁₉N₃S

SMILES:

S=C(Nc1ccccc1C(CC)C)Nc1cccnc1

InChI:

InChI=1/C16H19N3S/c1-3-12(2)14-8-4-5-9-15(14)19-16(20)18-13-7-6-10-17-11-13/h4-12H,3H2,1-2H3,(H2,18,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.183 kcal/mol

Physical Properties
Molecular Weight: 285.415 g/mol	logS: -4.91668	SlogP: 4.404	Reactive groups: 0

Topological Properties
Globularity: 0.0976993	Sterimol/B1: 1.969	Sterimol/B2: 2.62517	Sterimol/B3: 4.75537
Sterimol/B4: 8.75858	Sterimol/L: 14.3686

Surface and Volume Properties
Accessible surface: 530.842	Positive charged surface: 339.748	Negative charged surface: 191.094	Volume: 286.625
Hydrophobic surface: 401.186	Hydrophilic surface: 129.656

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.