MMsINC Database Search


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MMsINC code: MMs00786829

Type: Neutral
Formula: C₁₆H₁₇N₃S

SMILES:

S=C(NC)N\C(=N\c1ccc(cc1)C)\c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.599 kcal/mol

Physical Properties
Molecular Weight: 283.399 g/mol	logS: -5.38705	SlogP: 3.16722	Reactive groups: 0

Topological Properties
Globularity: 0.0814269	Sterimol/B1: 2.79054	Sterimol/B2: 3.1845	Sterimol/B3: 3.73604
Sterimol/B4: 7.82696	Sterimol/L: 14.9774

Surface and Volume Properties
Accessible surface: 527.253	Positive charged surface: 341.874	Negative charged surface: 185.379	Volume: 281.375
Hydrophobic surface: 430.972	Hydrophilic surface: 96.281

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.