MMsINC Database Search


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MMsINC code: MMs02928326

Type: Neutral
Formula: C₁₂H₁₁FN₄O₂

SMILES:

Fc1ccc(cc1)C(=O)Nc1cnn(C)c1C(=O)N

InChI:

InChI=1/C12H11FN4O2/c1-17-10(11(14)18)9(6-15-17)16-12(19)7-2-4-8(13)5-3-7/h2-6H,1H3,(H2,14,18)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2771 kcal/mol

Physical Properties
Molecular Weight: 262.244 g/mol	logS: -2.38494	SlogP: 1.2696	Reactive groups: 0

Topological Properties
Globularity: 0.0210658	Sterimol/B1: 3.01972	Sterimol/B2: 3.07593	Sterimol/B3: 3.73877
Sterimol/B4: 5.13638	Sterimol/L: 14.6993

Surface and Volume Properties
Accessible surface: 470.728	Positive charged surface: 280.313	Negative charged surface: 190.415	Volume: 229.5
Hydrophobic surface: 317.92	Hydrophilic surface: 152.808

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: no related molecules available.