MMsINC Database Search


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MMsINC code: MMs00625861

Type: Neutral
Formula: C₁₆H₁₉N₅OS

SMILES:

S=C(Nc1ccc(OC)cc1)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C16H19N5OS/c1-22-14-5-3-13(4-6-14)19-16(23)21-11-9-20(10-12-21)15-17-7-2-8-18-15/h2-8H,9-12H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.82 kcal/mol

Physical Properties
Molecular Weight: 329.428 g/mol	logS: -4.20135	SlogP: 2.0042	Reactive groups: 0

Topological Properties
Globularity: 0.0469159	Sterimol/B1: 2.50481	Sterimol/B2: 3.30584	Sterimol/B3: 4.66442
Sterimol/B4: 5.62826	Sterimol/L: 19.3922

Surface and Volume Properties
Accessible surface: 579.73	Positive charged surface: 436.862	Negative charged surface: 142.868	Volume: 309.25
Hydrophobic surface: 478.979	Hydrophilic surface: 100.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.