MMsINC Database Search


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MMsINC code: MMs00314287

Type: Ionized
Formula: C₁₆H₁₃FN₅O-

SMILES:

Fc1ccc(NC(=O)C(Cc2ccccc2)c2nnn[n-]2)cc1

InChI:

InChI=1/C16H14FN5O/c17-12-6-8-13(9-7-12)18-16(23)14(15-19-21-22-20-15)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H2,18,19,20,21,22,23)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0921 kcal/mol

Physical Properties
Molecular Weight: 310.312 g/mol	logS: -3.22204	SlogP: 1.93287	Reactive groups: 0

Topological Properties
Globularity: 0.0675194	Sterimol/B1: 2.67593	Sterimol/B2: 3.3978	Sterimol/B3: 4.31023
Sterimol/B4: 5.94243	Sterimol/L: 16.851

Surface and Volume Properties
Accessible surface: 536.702	Positive charged surface: 230.747	Negative charged surface: 305.955	Volume: 281.5
Hydrophobic surface: 411.001	Hydrophilic surface: 125.701

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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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Parent related molecule:

MMs00314286
ASINEX-ZINC04169449