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MMsINC code: MMs01290558

Type: Neutral
Formula: C₁₆H₁₄FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)N\N=C\c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H14FN3O2/c1-11(21)19-15-8-2-12(3-9-15)10-18-20-16(22)13-4-6-14(17)7-5-13/h2-10H,1H3,(H,19,21)(H,20,22)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4293 kcal/mol

Physical Properties
Molecular Weight: 299.305 g/mol	logS: -4.04258	SlogP: 2.548	Reactive groups: 0

Topological Properties
Globularity: 0.00388174	Sterimol/B1: 2.52517	Sterimol/B2: 2.54356	Sterimol/B3: 2.9749
Sterimol/B4: 5.59124	Sterimol/L: 19.7094

Surface and Volume Properties
Accessible surface: 556.347	Positive charged surface: 306.935	Negative charged surface: 249.412	Volume: 276.75
Hydrophobic surface: 426.903	Hydrophilic surface: 129.444

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

MMs01290559
ENAMINE-ZINC03112801