MMsINC Database Search


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MMsINC code: MMs01267029

Type: Neutral
Formula: C₁₉H₁₅FN₄S

SMILES:

S(Cc1ccccc1F)c1nc(nc2n(ncc12)-c1ccccc1)C

InChI:

InChI=1/C19H15FN4S/c1-13-22-18-16(11-21-24(18)15-8-3-2-4-9-15)19(23-13)25-12-14-7-5-6-10-17(14)20/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6638 kcal/mol

Physical Properties
Molecular Weight: 350.421 g/mol	logS: -6.44066	SlogP: 4.82172	Reactive groups: 0

Topological Properties
Globularity: 0.0388961	Sterimol/B1: 2.00072	Sterimol/B2: 3.09759	Sterimol/B3: 4.32397
Sterimol/B4: 7.79116	Sterimol/L: 19.2869

Surface and Volume Properties
Accessible surface: 602.936	Positive charged surface: 339.944	Negative charged surface: 258.23	Volume: 324.25
Hydrophobic surface: 536.075	Hydrophilic surface: 66.861

Pharmacophoric Properties
Hydrogen bond donors: 0	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.