MMsINC Database Search


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MMsINC code: MMs01049834

Type: Neutral
Formula: C₁₈H₁₆FN₃O₃

SMILES:

Fc1ccccc1C(=O)NC=1NC(=O)CC(N=1)c1ccc(OC)cc1

InChI:

InChI=1/C18H16FN3O3/c1-25-12-8-6-11(7-9-12)15-10-16(23)21-18(20-15)22-17(24)13-4-2-3-5-14(13)19/h2-9,15H,10H2,1H3,(H2,20,21,22,23,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0861 kcal/mol

Physical Properties
Molecular Weight: 341.342 g/mol	logS: -4.38564	SlogP: 2.2768	Reactive groups: 0

Topological Properties
Globularity: 0.0509692	Sterimol/B1: 2.17392	Sterimol/B2: 2.46358	Sterimol/B3: 4.39581
Sterimol/B4: 9.76243	Sterimol/L: 16.153

Surface and Volume Properties
Accessible surface: 586.18	Positive charged surface: 358.34	Negative charged surface: 227.84	Volume: 308.5
Hydrophobic surface: 454.499	Hydrophilic surface: 131.681

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.