MMsINC Database Search


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MMsINC code: MMs02128702

Type: Neutral
Formula: C₁₄H₁₁F₂N₃O₂

SMILES:

Fc1cccc(F)c1C(=O)Nc1ccccc1C(=O)NN

InChI:

InChI=1/C14H11F2N3O2/c15-9-5-3-6-10(16)12(9)14(21)18-11-7-2-1-4-8(11)13(20)19-17/h1-7H,17H2,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9716 kcal/mol

Physical Properties
Molecular Weight: 291.257 g/mol	logS: -4.17688	SlogP: 1.8206	Reactive groups: 0

Topological Properties
Globularity: 0.0645105	Sterimol/B1: 3.35038	Sterimol/B2: 3.5919	Sterimol/B3: 3.63755
Sterimol/B4: 7.58071	Sterimol/L: 13.6708

Surface and Volume Properties
Accessible surface: 491.141	Positive charged surface: 251.373	Negative charged surface: 239.768	Volume: 246.25
Hydrophobic surface: 345.521	Hydrophilic surface: 145.62

Pharmacophoric Properties
Hydrogen bond donors: 3	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.