MMsINC Database Search


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MMsINC code: MMs00566646

Type: Neutral
Formula: C₁₅H₁₂FN₃O

SMILES:

Fc1cc(ccc1)C(=O)NCc1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1195 kcal/mol

Physical Properties
Molecular Weight: 269.279 g/mol	logS: -3.84541	SlogP: 2.8984	Reactive groups: 0

Topological Properties
Globularity: 0.0561196	Sterimol/B1: 3.20426	Sterimol/B2: 3.91879	Sterimol/B3: 4.61647
Sterimol/B4: 5.0726	Sterimol/L: 15.9789

Surface and Volume Properties
Accessible surface: 508.219	Positive charged surface: 272.107	Negative charged surface: 236.111	Volume: 246.75
Hydrophobic surface: 408.846	Hydrophilic surface: 99.373

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.