MMsINC Database Search


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MMsINC code: MMs02928910

Type: Neutral
Formula: C₁₉H₁₄N₄OS

SMILES:

s1ccnc1NC(=O)c1ccccc1\N=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H14N4OS/c24-18(23-19-20-9-10-25-19)15-6-2-4-8-17(15)22-12-13-11-21-16-7-3-1-5-14(13)16/h1-12,21H,(H,20,23,24)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1234 kcal/mol

Physical Properties
Molecular Weight: 346.414 g/mol	logS: -5.04088	SlogP: 4.6273	Reactive groups: 0

Topological Properties
Globularity: 0.0789266	Sterimol/B1: 2.22983	Sterimol/B2: 4.97644	Sterimol/B3: 5.30342
Sterimol/B4: 8.68961	Sterimol/L: 14.1259

Surface and Volume Properties
Accessible surface: 583.65	Positive charged surface: 331.243	Negative charged surface: 246.658	Volume: 320.125
Hydrophobic surface: 466.646	Hydrophilic surface: 117.004

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.