MMsINC Database Search


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MMsINC code: MMs01326715

Type: Neutral
Formula: C₁₃H₁₃N₃S

SMILES:

S=C(Nc1c2c(ccc1)cncc2)NCC=C

InChI:

InChI=1/C13H13N3S/c1-2-7-15-13(17)16-12-5-3-4-10-9-14-8-6-11(10)12/h2-6,8-9H,1,7H2,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1891 kcal/mol

Physical Properties
Molecular Weight: 243.334 g/mol	logS: -3.7608	SlogP: 2.7072	Reactive groups: 0

Topological Properties
Globularity: 0.0230116	Sterimol/B1: 2.34186	Sterimol/B2: 3.60003	Sterimol/B3: 5.00147
Sterimol/B4: 5.00884	Sterimol/L: 15.2859

Surface and Volume Properties
Accessible surface: 467.827	Positive charged surface: 284.575	Negative charged surface: 173.158	Volume: 235.5
Hydrophobic surface: 309.036	Hydrophilic surface: 158.791

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.