MMsINC Database Search


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MMsINC code: MMs02130733

Type: Neutral
Formula: C₁₅H₁₇N₃S

SMILES:

S=C(Nc1c(cccc1C)C)Nc1nc(ccc1)C

InChI:

InChI=1/C15H17N3S/c1-10-6-4-7-11(2)14(10)18-15(19)17-13-9-5-8-12(3)16-13/h4-9H,1-3H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.238 kcal/mol

Physical Properties
Molecular Weight: 271.388 g/mol	logS: -4.15614	SlogP: 3.81576	Reactive groups: 0

Topological Properties
Globularity: 0.134568	Sterimol/B1: 2.24994	Sterimol/B2: 2.48112	Sterimol/B3: 5.40313
Sterimol/B4: 6.36378	Sterimol/L: 14.192

Surface and Volume Properties
Accessible surface: 506.503	Positive charged surface: 308.029	Negative charged surface: 198.474	Volume: 269.5
Hydrophobic surface: 436.146	Hydrophilic surface: 70.357

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.