MMsINC Database Search


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MMsINC code: MMs00598966

Type: Neutral
Formula: C₁₇H₁₆FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1cccnc1

InChI:

InChI=1/C17H16FN3O2/c18-15-5-3-13(4-6-15)16(22)20-8-10-21(11-9-20)17(23)14-2-1-7-19-12-14/h1-7,12H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.314 kcal/mol

Physical Properties
Molecular Weight: 313.332 g/mol	logS: -2.44518	SlogP: 1.8189	Reactive groups: 0

Topological Properties
Globularity: 0.0874066	Sterimol/B1: 2.45051	Sterimol/B2: 2.48268	Sterimol/B3: 4.08678
Sterimol/B4: 7.32437	Sterimol/L: 14.1346

Surface and Volume Properties
Accessible surface: 528.853	Positive charged surface: 337.69	Negative charged surface: 191.163	Volume: 286.875
Hydrophobic surface: 447.523	Hydrophilic surface: 81.33

Pharmacophoric Properties
Hydrogen bond donors: 0	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.