MMsINC Database Search


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MMsINC code: MMs02088457

Type: Neutral
Formula: C₁₉H₁₆FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)Nc1cc(ccc1)-c1nnc(OCC)cc1

InChI:

InChI=1/C19H16FN3O2/c1-2-25-18-11-10-17(22-23-18)14-4-3-5-16(12-14)21-19(24)13-6-8-15(20)9-7-13/h3-12H,2H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0317 kcal/mol

Physical Properties
Molecular Weight: 337.354 g/mol	logS: -5.46856	SlogP: 3.9337	Reactive groups: 0

Topological Properties
Globularity: 0.0165718	Sterimol/B1: 2.59643	Sterimol/B2: 2.62878	Sterimol/B3: 3.10743
Sterimol/B4: 9.35779	Sterimol/L: 17.909

Surface and Volume Properties
Accessible surface: 597.745	Positive charged surface: 325.301	Negative charged surface: 268.208	Volume: 316
Hydrophobic surface: 488.68	Hydrophilic surface: 109.065

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.