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MMsINC code: MMs00962741

Type: Neutral
Formula: C₁₆H₁₄FN₃O₂

SMILES:

Fc1ccc(cc1)C1=NOC(C1)C(=O)NCc1ncccc1

InChI:

InChI=1/C16H14FN3O2/c17-12-6-4-11(5-7-12)14-9-15(22-20-14)16(21)19-10-13-3-1-2-8-18-13/h1-8,15H,9-10H2,(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.813 kcal/mol

Physical Properties
Molecular Weight: 299.305 g/mol	logS: -3.07833	SlogP: 2.2965	Reactive groups: 0

Topological Properties
Globularity: 0.0292461	Sterimol/B1: 2.24713	Sterimol/B2: 4.00895	Sterimol/B3: 4.32005
Sterimol/B4: 5.27072	Sterimol/L: 16.8018

Surface and Volume Properties
Accessible surface: 548.986	Positive charged surface: 312.432	Negative charged surface: 236.554	Volume: 275.5
Hydrophobic surface: 435.111	Hydrophilic surface: 113.875

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.