MMsINC Database Search


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MMsINC code: MMs00815984

Type: Neutral
Formula: C₁₇H₁₉N₃S

SMILES:

S=C(Nc1cc(ccc1)C)N\N=C(/C)\c1ccc(cc1)C

InChI:

InChI=1/C17H19N3S/c1-12-7-9-15(10-8-12)14(3)19-20-17(21)18-16-6-4-5-13(2)11-16/h4-11H,1-3H3,(H2,18,20,21)/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.548 kcal/mol

Physical Properties
Molecular Weight: 297.426 g/mol	logS: -5.7244	SlogP: 4.01404	Reactive groups: 0

Topological Properties
Globularity: 0.050419	Sterimol/B1: 2.553	Sterimol/B2: 2.88581	Sterimol/B3: 4.09619
Sterimol/B4: 6.92916	Sterimol/L: 17.2703

Surface and Volume Properties
Accessible surface: 576.008	Positive charged surface: 328.536	Negative charged surface: 247.472	Volume: 301.5
Hydrophobic surface: 481.727	Hydrophilic surface: 94.281

Pharmacophoric Properties
Hydrogen bond donors: 2	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.