MMsINC Database Search


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MMsINC code: MMs00405067

Type: Neutral
Formula: C₁₅H₁₆N₄S

SMILES:

s1c2ncnc(Nc3ccc(N(C)C)cc3)c2cc1C

InChI:

InChI=1/C15H16N4S/c1-10-8-13-14(16-9-17-15(13)20-10)18-11-4-6-12(7-5-11)19(2)3/h4-9H,1-3H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1126 kcal/mol

Physical Properties
Molecular Weight: 284.387 g/mol	logS: -4.72505	SlogP: 3.80932	Reactive groups: 0

Topological Properties
Globularity: 0.0238399	Sterimol/B1: 2.56016	Sterimol/B2: 2.57378	Sterimol/B3: 3.3057
Sterimol/B4: 6.52834	Sterimol/L: 16.5772

Surface and Volume Properties
Accessible surface: 522.807	Positive charged surface: 350.962	Negative charged surface: 166.422	Volume: 274
Hydrophobic surface: 442.908	Hydrophilic surface: 79.899

Pharmacophoric Properties
Hydrogen bond donors: 1	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.