MMsINC Database Search


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MMsINC code: MMs00517965

Type: Neutral
Formula: C₂₃H₁₆FN₃O

SMILES:

Fc1ccc(cc1)-c1[nH]nc2c1C(N(C2=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H16FN3O/c24-17-13-11-15(12-14-17)20-19-21(26-25-20)23(28)27(18-9-5-2-6-10-18)22(19)16-7-3-1-4-8-16/h1-14,22H,(H,25,26)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.439 kcal/mol

Physical Properties
Molecular Weight: 369.399 g/mol	logS: -6.4183	SlogP: 5.0611	Reactive groups: 0

Topological Properties
Globularity: 0.150127	Sterimol/B1: 2.39311	Sterimol/B2: 3.0424	Sterimol/B3: 6.08678
Sterimol/B4: 8.54005	Sterimol/L: 15.6319

Surface and Volume Properties
Accessible surface: 586.509	Positive charged surface: 302.198	Negative charged surface: 284.311	Volume: 346.5
Hydrophobic surface: 481.714	Hydrophilic surface: 104.795

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.