MMsINC Database Search


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MMsINC code: MMs03396394

Type: Neutral
Formula: C₁₇H₁₉N₃S

SMILES:

S=C(Nc1ccccc1)N\N=C(/C(C)C)\c1ccccc1

InChI:

InChI=1/C17H19N3S/c1-13(2)16(14-9-5-3-6-10-14)19-20-17(21)18-15-11-7-4-8-12-15/h3-13H,1-2H3,(H2,18,20,21)/b19-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.866 kcal/mol

Physical Properties
Molecular Weight: 297.426 g/mol	logS: -5.1801	SlogP: 4.0333	Reactive groups: 0

Topological Properties
Globularity: 0.0651091	Sterimol/B1: 2.53526	Sterimol/B2: 3.1047	Sterimol/B3: 4.22924
Sterimol/B4: 7.44412	Sterimol/L: 15.7069

Surface and Volume Properties
Accessible surface: 560.165	Positive charged surface: 311.591	Negative charged surface: 248.574	Volume: 299.5
Hydrophobic surface: 440.368	Hydrophilic surface: 119.797

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.