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MMsINC code: MMs01187510

Type: Neutral
Formula: C₁₆H₁₄FN₃O₂

SMILES:

Fc1cc(ccc1)C1=NOC(C1)C(=O)NCc1cccnc1

InChI:

InChI=1/C16H14FN3O2/c17-13-5-1-4-12(7-13)14-8-15(22-20-14)16(21)19-10-11-3-2-6-18-9-11/h1-7,9,15H,8,10H2,(H,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9168 kcal/mol

Physical Properties
Molecular Weight: 299.305 g/mol	logS: -2.92541	SlogP: 2.2965	Reactive groups: 0

Topological Properties
Globularity: 0.0627327	Sterimol/B1: 2.49193	Sterimol/B2: 4.27686	Sterimol/B3: 4.69216
Sterimol/B4: 5.52977	Sterimol/L: 15.8913

Surface and Volume Properties
Accessible surface: 540.914	Positive charged surface: 318.515	Negative charged surface: 222.399	Volume: 276
Hydrophobic surface: 429.75	Hydrophilic surface: 111.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.