MMsINC Database Search


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MMsINC code: MMs00094086

Type: Neutral
Formula: C₁₈H₁₆FN₃O₂

SMILES:

Fc1ccc(NC(=O)C2=CN(c3nc(ccc3C2=O)C)CC)cc1

InChI:

InChI=1/C18H16FN3O2/c1-3-22-10-15(16(23)14-9-4-11(2)20-17(14)22)18(24)21-13-7-5-12(19)6-8-13/h4-10H,3H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1957 kcal/mol

Physical Properties
Molecular Weight: 325.343 g/mol	logS: -4.03333	SlogP: 3.07432	Reactive groups: 1

Topological Properties
Globularity: 0.0270404	Sterimol/B1: 2.04614	Sterimol/B2: 2.38082	Sterimol/B3: 3.91004
Sterimol/B4: 7.79884	Sterimol/L: 17.4621

Surface and Volume Properties
Accessible surface: 557.988	Positive charged surface: 327.958	Negative charged surface: 230.03	Volume: 301.875
Hydrophobic surface: 456.126	Hydrophilic surface: 101.862

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.