MMsINC Database Search


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MMsINC code: MMs00180337

Type: Neutral
Formula: C₁₈H₁₆FN₃O₂

SMILES:

Fc1ccccc1CNc1ncc(n1C)-c1cc2OCOc2cc1

InChI:

InChI=1/C18H16FN3O2/c1-22-15(12-6-7-16-17(8-12)24-11-23-16)10-21-18(22)20-9-13-4-2-3-5-14(13)19/h2-8,10H,9,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2522 kcal/mol

Physical Properties
Molecular Weight: 325.343 g/mol	logS: -4.69447	SlogP: 4.1926	Reactive groups: 0

Topological Properties
Globularity: 0.0391189	Sterimol/B1: 2.57833	Sterimol/B2: 3.43968	Sterimol/B3: 3.99687
Sterimol/B4: 5.96914	Sterimol/L: 18.0857

Surface and Volume Properties
Accessible surface: 566.871	Positive charged surface: 371.478	Negative charged surface: 195.393	Volume: 301
Hydrophobic surface: 471.642	Hydrophilic surface: 95.229

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.