MMsINC Database Search


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MMsINC code: MMs03761564

Type: Neutral
Formula: C₁₃H₁₅N₃OS

SMILES:

S(C)c1nc(NCC(O)c2ccccc2)ccn1

InChI:

InChI=1/C13H15N3OS/c1-18-13-14-8-7-12(16-13)15-9-11(17)10-5-3-2-4-6-10/h2-8,11,17H,9H2,1H3,(H,14,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0842 kcal/mol

Physical Properties
Molecular Weight: 261.349 g/mol	logS: -3.58396	SlogP: 2.4395	Reactive groups: 0

Topological Properties
Globularity: 0.0589738	Sterimol/B1: 3.70361	Sterimol/B2: 3.74267	Sterimol/B3: 4.081
Sterimol/B4: 4.14262	Sterimol/L: 17.2262

Surface and Volume Properties
Accessible surface: 504.306	Positive charged surface: 299.984	Negative charged surface: 204.323	Volume: 251.75
Hydrophobic surface: 363.997	Hydrophilic surface: 140.309

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.