MMsINC Database Search


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MMsINC code: MMs02053887

Type: Neutral
Formula: C₁₈H₁₆FN₃O₂

SMILES:

Fc1ccccc1C1NN(C2C1C(=O)NC2=O)Cc1ccccc1

InChI:

InChI=1/C18H16FN3O2/c19-13-9-5-4-8-12(13)15-14-16(18(24)20-17(14)23)22(21-15)10-11-6-2-1-3-7-11/h1-9,14-16,21H,10H2,(H,20,23,24)/t14-,15+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.701 kcal/mol

Physical Properties
Molecular Weight: 325.343 g/mol	logS: -3.3936	SlogP: 1.8903	Reactive groups: 0

Topological Properties
Globularity: 0.109937	Sterimol/B1: 3.359	Sterimol/B2: 3.36966	Sterimol/B3: 4.27023
Sterimol/B4: 6.54375	Sterimol/L: 14.5509

Surface and Volume Properties
Accessible surface: 526.265	Positive charged surface: 282.832	Negative charged surface: 243.433	Volume: 293.375
Hydrophobic surface: 395.931	Hydrophilic surface: 130.334

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.