MMsINC Database Search


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MMsINC code: MMs02146354

Type: Neutral
Formula: C₁₃H₁₀N₄OS

SMILES:

s1nnc2cc(ccc12)C(=O)NCc1ccncc1

InChI:

InChI=1/C13H10N4OS/c18-13(15-8-9-3-5-14-6-4-9)10-1-2-12-11(7-10)16-17-19-12/h1-7H,8H2,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4876 kcal/mol

Physical Properties
Molecular Weight: 270.316 g/mol	logS: -2.55052	SlogP: 2.2827	Reactive groups: 0

Topological Properties
Globularity: 0.0664572	Sterimol/B1: 3.30342	Sterimol/B2: 3.62128	Sterimol/B3: 3.62399
Sterimol/B4: 5.1522	Sterimol/L: 15.4431

Surface and Volume Properties
Accessible surface: 479.035	Positive charged surface: 303.492	Negative charged surface: 175.543	Volume: 236.125
Hydrophobic surface: 357.413	Hydrophilic surface: 121.622

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.