MMsINC Database Search


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MMsINC code: MMs01661634

Type: Neutral
Formula: C₁₃H₁₃N₃OS

SMILES:

S=C(N(C)c1ccc(O)cc1)Nc1cccnc1

InChI:

InChI=1/C13H13N3OS/c1-16(11-4-6-12(17)7-5-11)13(18)15-10-3-2-8-14-9-10/h2-9,17H,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.651 kcal/mol

Physical Properties
Molecular Weight: 259.333 g/mol	logS: -2.97955	SlogP: 2.6204	Reactive groups: 0

Topological Properties
Globularity: 0.0774082	Sterimol/B1: 1.969	Sterimol/B2: 3.29659	Sterimol/B3: 3.5184
Sterimol/B4: 6.22368	Sterimol/L: 15.0795

Surface and Volume Properties
Accessible surface: 470.942	Positive charged surface: 310.412	Negative charged surface: 160.53	Volume: 244.625
Hydrophobic surface: 350.705	Hydrophilic surface: 120.237

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.