MMsINC Database Search


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MMsINC code: MMs01936053

Type: Neutral
Formula: C₁₈H₁₆FN₃O₂

SMILES:

Fc1ccc(NC(=O)CCCN2C=Nc3c(cccc3)C2=O)cc1

InChI:

InChI=1/C18H16FN3O2/c19-13-7-9-14(10-8-13)21-17(23)6-3-11-22-12-20-16-5-2-1-4-15(16)18(22)24/h1-2,4-5,7-10,12H,3,6,11H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.532 kcal/mol

Physical Properties
Molecular Weight: 325.343 g/mol	logS: -4.35684	SlogP: 3.3602	Reactive groups: 0

Topological Properties
Globularity: 0.0603463	Sterimol/B1: 2.80224	Sterimol/B2: 2.84741	Sterimol/B3: 5.09272
Sterimol/B4: 5.46809	Sterimol/L: 18.5283

Surface and Volume Properties
Accessible surface: 577.083	Positive charged surface: 341.304	Negative charged surface: 235.779	Volume: 299.5
Hydrophobic surface: 470.614	Hydrophilic surface: 106.469

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.