MMsINC Database Search


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MMsINC code: MMs02120669

Type: Neutral
Formula: C₁₈H₁₆FN₃O

SMILES:

FCCCOc1ccc(cc1)-c1nc(ccn1)-c1ncccc1

InChI:

InChI=1/C18H16FN3O/c19-10-3-13-23-15-7-5-14(6-8-15)18-21-12-9-17(22-18)16-4-1-2-11-20-16/h1-2,4-9,11-12H,3,10,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3439 kcal/mol

Physical Properties
Molecular Weight: 309.344 g/mol	logS: -4.65508	SlogP: 3.944	Reactive groups: 1

Topological Properties
Globularity: 0.0058932	Sterimol/B1: 2.37523	Sterimol/B2: 2.37555	Sterimol/B3: 2.48623
Sterimol/B4: 8.43094	Sterimol/L: 18.6593

Surface and Volume Properties
Accessible surface: 576.769	Positive charged surface: 370.464	Negative charged surface: 200.769	Volume: 298.875
Hydrophobic surface: 492.834	Hydrophilic surface: 83.935

Pharmacophoric Properties
Hydrogen bond donors: 0	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.