MMsINC Database Search


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MMsINC code: MMs03953448

Type: Neutral
Formula: C₂₂H₁₆FN₃O

SMILES:

Fc1ccc(cc1)\C(=N/NC(=O)c1[nH]c2c(c1)cccc2)\c1ccccc1

InChI:

InChI=1/C22H16FN3O/c23-18-12-10-16(11-13-18)21(15-6-2-1-3-7-15)25-26-22(27)20-14-17-8-4-5-9-19(17)24-20/h1-14,24H,(H,26,27)/b25-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.842 kcal/mol

Physical Properties
Molecular Weight: 357.388 g/mol	logS: -6.34265	SlogP: 4.4894	Reactive groups: 0

Topological Properties
Globularity: 0.0167791	Sterimol/B1: 2.54039	Sterimol/B2: 2.91186	Sterimol/B3: 2.97156
Sterimol/B4: 8.89097	Sterimol/L: 18.5756

Surface and Volume Properties
Accessible surface: 617.486	Positive charged surface: 301.006	Negative charged surface: 310.91	Volume: 338.75
Hydrophobic surface: 547.047	Hydrophilic surface: 70.439

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.