MMsINC Database Search


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MMsINC code: MMs01293936

Type: Neutral
Formula: C₁₅H₁₀FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)N\N=C\1/c2c(NC/1=O)cccc2

InChI:

InChI=1/C15H10FN3O2/c16-10-7-5-9(6-8-10)14(20)19-18-13-11-3-1-2-4-12(11)17-15(13)21/h1-8H,(H,19,20)(H,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1392 kcal/mol

Physical Properties
Molecular Weight: 283.262 g/mol	logS: -4.48286	SlogP: 1.9119	Reactive groups: 0

Topological Properties
Globularity: 2.23017e-07	Sterimol/B1: 2.09958	Sterimol/B2: 2.10002	Sterimol/B3: 2.5071
Sterimol/B4: 5.73621	Sterimol/L: 16.8546

Surface and Volume Properties
Accessible surface: 500.547	Positive charged surface: 250.654	Negative charged surface: 249.893	Volume: 246.625
Hydrophobic surface: 364.451	Hydrophilic surface: 136.096

Pharmacophoric Properties
Hydrogen bond donors: 2	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.