MMsINC Database Search


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MMsINC code: MMs01807966

Type: Neutral
Formula: C₁₈H₁₆FN₃O₂

SMILES:

Fc1ccc(cc1)C1CC(=O)c2c(nc(nc2)NC(=O)C2CC2)C1

InChI:

InChI=1/C18H16FN3O2/c19-13-5-3-10(4-6-13)12-7-15-14(16(23)8-12)9-20-18(21-15)22-17(24)11-1-2-11/h3-6,9,11-12H,1-2,7-8H2,(H,20,21,22,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6887 kcal/mol

Physical Properties
Molecular Weight: 325.343 g/mol	logS: -3.92296	SlogP: 2.87687	Reactive groups: 0

Topological Properties
Globularity: 0.0450813	Sterimol/B1: 2.45987	Sterimol/B2: 3.17435	Sterimol/B3: 4.96476
Sterimol/B4: 5.76378	Sterimol/L: 18.4303

Surface and Volume Properties
Accessible surface: 568.147	Positive charged surface: 349.336	Negative charged surface: 218.811	Volume: 298.5
Hydrophobic surface: 406.307	Hydrophilic surface: 161.84

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.