MMsINC Database Search


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MMsINC code: MMs03348728

Type: Neutral
Formula: C₁₆H₁₇N₃S

SMILES:

S=C(Nc1ccc(cc1)C)N\N=C(\C)/c1ccccc1

InChI:

InChI=1/C16H17N3S/c1-12-8-10-15(11-9-12)17-16(20)19-18-13(2)14-6-4-3-5-7-14/h3-11H,1-2H3,(H2,17,19,20)/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.974 kcal/mol

Physical Properties
Molecular Weight: 283.399 g/mol	logS: -5.25048	SlogP: 3.70562	Reactive groups: 0

Topological Properties
Globularity: 0.0369866	Sterimol/B1: 2.85427	Sterimol/B2: 3.28823	Sterimol/B3: 3.9589
Sterimol/B4: 5.37892	Sterimol/L: 16.9076

Surface and Volume Properties
Accessible surface: 547.898	Positive charged surface: 302.336	Negative charged surface: 245.562	Volume: 284
Hydrophobic surface: 452.384	Hydrophilic surface: 95.514

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.