MMsINC Database Search


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MMsINC code: MMs01936181

Type: Neutral
Formula: C₁₅H₁₂FN₃O

SMILES:

Fc1cc2cc([nH]c2cc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C15H12FN3O/c16-12-3-4-13-11(6-12)7-14(19-13)15(20)18-9-10-2-1-5-17-8-10/h1-8,19H,9H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9925 kcal/mol

Physical Properties
Molecular Weight: 269.279 g/mol	logS: -2.77857	SlogP: 2.8984	Reactive groups: 0

Topological Properties
Globularity: 0.0406311	Sterimol/B1: 2.57566	Sterimol/B2: 3.17602	Sterimol/B3: 4.6557
Sterimol/B4: 5.62928	Sterimol/L: 16.222

Surface and Volume Properties
Accessible surface: 499.105	Positive charged surface: 287.579	Negative charged surface: 206.242	Volume: 249
Hydrophobic surface: 409.176	Hydrophilic surface: 89.929

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.