MMsINC Database Search


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MMsINC code: MMs00130345

Type: Neutral
Formula: C₁₆H₁₃FN₆O₂

SMILES:

Fc1ccc(cc1)C(=O)Nc1ccccc1-c1nn(nn1)CC(=O)N

InChI:

InChI=1/C16H13FN6O2/c17-11-7-5-10(6-8-11)16(25)19-13-4-2-1-3-12(13)15-20-22-23(21-15)9-14(18)24/h1-8H,9H2,(H2,18,24)(H,19,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5912 kcal/mol

Physical Properties
Molecular Weight: 340.318 g/mol	logS: -4.45866	SlogP: 1.4832	Reactive groups: 0

Topological Properties
Globularity: 0.0304612	Sterimol/B1: 2.47511	Sterimol/B2: 2.96073	Sterimol/B3: 3.2523
Sterimol/B4: 9.94258	Sterimol/L: 15.9797

Surface and Volume Properties
Accessible surface: 568.829	Positive charged surface: 307.561	Negative charged surface: 261.268	Volume: 294.125
Hydrophobic surface: 382.386	Hydrophilic surface: 186.443

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.