MMsINC Database Search


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MMsINC code: MMs00847629

Type: Neutral
Formula: C₁₃H₁₁N₃OS

SMILES:

s1c2cc(N)ccc2nc1-c1cc(N)ccc1O

InChI:

InChI=1/C13H11N3OS/c14-7-2-4-11(17)9(5-7)13-16-10-3-1-8(15)6-12(10)18-13/h1-6,17H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4911 kcal/mol

Physical Properties
Molecular Weight: 257.317 g/mol	logS: -3.83546	SlogP: 2.8333	Reactive groups: 0

Topological Properties
Globularity: 0.0015221	Sterimol/B1: 2.10319	Sterimol/B2: 2.29998	Sterimol/B3: 2.86869
Sterimol/B4: 5.80977	Sterimol/L: 14.9211

Surface and Volume Properties
Accessible surface: 459.996	Positive charged surface: 284.386	Negative charged surface: 175.61	Volume: 230.25
Hydrophobic surface: 276.846	Hydrophilic surface: 183.15

Pharmacophoric Properties
Hydrogen bond donors: 3	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.