MMsINC Database Search


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MMsINC code: MMs01434191

Type: Neutral
Formula: C₁₄H₁₂FN₃O₃

SMILES:

Fc1ccccc1Nc1ncccc1C(OCC(=O)N)=O

InChI:

InChI=1/C14H12FN3O3/c15-10-5-1-2-6-11(10)18-13-9(4-3-7-17-13)14(20)21-8-12(16)19/h1-7H,8H2,(H2,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.174 kcal/mol

Physical Properties
Molecular Weight: 289.266 g/mol	logS: -3.01359	SlogP: 1.6064	Reactive groups: 0

Topological Properties
Globularity: 0.0129629	Sterimol/B1: 2.1178	Sterimol/B2: 3.00278	Sterimol/B3: 4.61358
Sterimol/B4: 5.92941	Sterimol/L: 16.3261

Surface and Volume Properties
Accessible surface: 510.024	Positive charged surface: 314.887	Negative charged surface: 195.137	Volume: 250.25
Hydrophobic surface: 349.635	Hydrophilic surface: 160.389

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.