MMsINC Database Search


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MMsINC code: MMs01748719

Type: Neutral
Formula: C₁₈H₁₆FN₃O₂

SMILES:

Fc1ccc(NC(=O)C2=NN(C(=O)CC2)c2ccc(cc2)C)cc1

InChI:

InChI=1/C18H16FN3O2/c1-12-2-8-15(9-3-12)22-17(23)11-10-16(21-22)18(24)20-14-6-4-13(19)5-7-14/h2-9H,10-11H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.118 kcal/mol

Physical Properties
Molecular Weight: 325.343 g/mol	logS: -4.69703	SlogP: 3.25562	Reactive groups: 0

Topological Properties
Globularity: 0.0499789	Sterimol/B1: 2.16327	Sterimol/B2: 2.84176	Sterimol/B3: 3.76339
Sterimol/B4: 8.46477	Sterimol/L: 17.1741

Surface and Volume Properties
Accessible surface: 575.139	Positive charged surface: 325.398	Negative charged surface: 249.741	Volume: 300.875
Hydrophobic surface: 492.259	Hydrophilic surface: 82.88

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.