MMsINC Database Search


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MMsINC code: MMs01935868

Type: Neutral
Formula: C₁₈H₁₂FN₃O

SMILES:

Fc1cc2cc([nH]c2cc1)C(=O)Nc1cc2c(nccc2)cc1

InChI:

InChI=1/C18H12FN3O/c19-13-3-5-16-12(8-13)10-17(22-16)18(23)21-14-4-6-15-11(9-14)2-1-7-20-15/h1-10,22H,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6413 kcal/mol

Physical Properties
Molecular Weight: 305.312 g/mol	logS: -4.68121	SlogP: 4.1075	Reactive groups: 0

Topological Properties
Globularity: 0.0125645	Sterimol/B1: 2.23149	Sterimol/B2: 2.41685	Sterimol/B3: 3.10151
Sterimol/B4: 5.91072	Sterimol/L: 18.1561

Surface and Volume Properties
Accessible surface: 531.853	Positive charged surface: 282.215	Negative charged surface: 238.432	Volume: 278.375
Hydrophobic surface: 445.411	Hydrophilic surface: 86.442

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.