MMsINC Database Search


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MMsINC code: MMs00874834

Type: Neutral
Formula: C₁₈H₁₆FN₃O₂

SMILES:

Fc1ccccc1NC(=O)CCc1onc(n1)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6491 kcal/mol

Physical Properties
Molecular Weight: 325.343 g/mol	logS: -5.86601	SlogP: 3.75539	Reactive groups: 0

Topological Properties
Globularity: 0.0304918	Sterimol/B1: 2.52211	Sterimol/B2: 3.21181	Sterimol/B3: 3.769
Sterimol/B4: 5.48558	Sterimol/L: 20.3

Surface and Volume Properties
Accessible surface: 591.859	Positive charged surface: 333.404	Negative charged surface: 258.456	Volume: 302.625
Hydrophobic surface: 504.249	Hydrophilic surface: 87.61

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.