MMsINC Database Search


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MMsINC code: MMs02809805

Type: Neutral
Formula: C₁₈H₁₄N₄S

SMILES:

s1c2ncnc(NCc3ncccc3)c2cc1-c1ccccc1

InChI:

InChI=1/C18H14N4S/c1-2-6-13(7-3-1)16-10-15-17(21-12-22-18(15)23-16)20-11-14-8-4-5-9-19-14/h1-10,12H,11H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8342 kcal/mol

Physical Properties
Molecular Weight: 318.404 g/mol	logS: -5.71825	SlogP: 4.6318	Reactive groups: 0

Topological Properties
Globularity: 0.036935	Sterimol/B1: 2.82054	Sterimol/B2: 3.44235	Sterimol/B3: 3.81437
Sterimol/B4: 9.10049	Sterimol/L: 15.6951

Surface and Volume Properties
Accessible surface: 573.29	Positive charged surface: 329.218	Negative charged surface: 238.181	Volume: 301
Hydrophobic surface: 471.131	Hydrophilic surface: 102.159

Pharmacophoric Properties
Hydrogen bond donors: 1	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.