MMsINC Database Search


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MMsINC code: MMs02610900

Type: Neutral
Formula: C₁₈H₁₆FN₃O

SMILES:

Fc1ccccc1-c1nc(nc(Nc2ccc(OC)cc2)c1)C

InChI:

InChI=1/C18H16FN3O/c1-12-20-17(15-5-3-4-6-16(15)19)11-18(21-12)22-13-7-9-14(23-2)10-8-13/h3-11H,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6291 kcal/mol

Physical Properties
Molecular Weight: 309.344 g/mol	logS: -4.95215	SlogP: 4.34332	Reactive groups: 0

Topological Properties
Globularity: 0.0213261	Sterimol/B1: 2.06221	Sterimol/B2: 2.29579	Sterimol/B3: 3.68218
Sterimol/B4: 7.58517	Sterimol/L: 18.2827

Surface and Volume Properties
Accessible surface: 553.105	Positive charged surface: 349.715	Negative charged surface: 197.924	Volume: 293.25
Hydrophobic surface: 493.195	Hydrophilic surface: 59.91

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.