MMsINC Database Search


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MMsINC code: MMs00247414

Type: Neutral
Formula: C₁₉H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)CN1C(=Nc2c(cc(NC(=O)CC)cc2)C1=O)C

InChI:

InChI=1/C19H18FN3O2/c1-3-18(24)22-15-8-9-17-16(10-15)19(25)23(12(2)21-17)11-13-4-6-14(20)7-5-13/h4-10H,3,11H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2319 kcal/mol

Physical Properties
Molecular Weight: 339.37 g/mol	logS: -4.56692	SlogP: 4.1465	Reactive groups: 0

Topological Properties
Globularity: 0.06294	Sterimol/B1: 3.28593	Sterimol/B2: 3.57415	Sterimol/B3: 3.94982
Sterimol/B4: 7.73207	Sterimol/L: 15.741

Surface and Volume Properties
Accessible surface: 584.982	Positive charged surface: 349.354	Negative charged surface: 235.628	Volume: 315.125
Hydrophobic surface: 467.144	Hydrophilic surface: 117.838

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.