MMsINC Database Search


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MMsINC code: MMs02681542

Type: Neutral
Formula: C₁₃H₁₀N₄OS

SMILES:

S=C1Nc2ncccc2C(=O)N1Cc1ncccc1

InChI:

InChI=1/C13H10N4OS/c18-12-10-5-3-7-15-11(10)16-13(19)17(12)8-9-4-1-2-6-14-9/h1-7H,8H2,(H,15,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8016 kcal/mol

Physical Properties
Molecular Weight: 270.316 g/mol	logS: -2.78267	SlogP: 2.0958	Reactive groups: 0

Topological Properties
Globularity: 0.113324	Sterimol/B1: 2.29392	Sterimol/B2: 4.74228	Sterimol/B3: 4.924
Sterimol/B4: 5.04708	Sterimol/L: 13.2766

Surface and Volume Properties
Accessible surface: 452.404	Positive charged surface: 276.166	Negative charged surface: 176.238	Volume: 239.875
Hydrophobic surface: 306.148	Hydrophilic surface: 146.256

Pharmacophoric Properties
Hydrogen bond donors: 1	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.