MMsINC Database Search


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MMsINC code: MMs01749291

Type: Neutral
Formula: C₁₃H₁₀N₄OS

SMILES:

s1cccc1\C=N\NC(=O)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C13H10N4OS/c18-13(17-16-7-10-2-1-5-19-10)9-3-4-11-12(6-9)15-8-14-11/h1-8H,(H,14,15)(H,17,18)/b16-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0845 kcal/mol

Physical Properties
Molecular Weight: 270.316 g/mol	logS: -3.76452	SlogP: 2.3883	Reactive groups: 0

Topological Properties
Globularity: 2.26782e-07	Sterimol/B1: 2.184	Sterimol/B2: 2.186	Sterimol/B3: 3.94286
Sterimol/B4: 4.15661	Sterimol/L: 17.955

Surface and Volume Properties
Accessible surface: 495.878	Positive charged surface: 268.464	Negative charged surface: 227.413	Volume: 241.75
Hydrophobic surface: 362.855	Hydrophilic surface: 133.023

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.