MMsINC Database Search


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MMsINC code: MMs01387242

Type: Neutral
Formula: C₁₅H₁₅N₃S

SMILES:

s1cc(nc1-c1cccnc1)-c1cc(n(C)c1C)C

InChI:

InChI=1/C15H15N3S/c1-10-7-13(11(2)18(10)3)14-9-19-15(17-14)12-5-4-6-16-8-12/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6336 kcal/mol

Physical Properties
Molecular Weight: 269.372 g/mol	logS: -3.04122	SlogP: 4.18664	Reactive groups: 0

Topological Properties
Globularity: 0.00954543	Sterimol/B1: 2.51049	Sterimol/B2: 2.51207	Sterimol/B3: 3.89278
Sterimol/B4: 5.16111	Sterimol/L: 15.4811

Surface and Volume Properties
Accessible surface: 498.614	Positive charged surface: 314.485	Negative charged surface: 178.566	Volume: 266.5
Hydrophobic surface: 450.154	Hydrophilic surface: 48.46

Pharmacophoric Properties
Hydrogen bond donors: 0	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.