MMsINC Database Search


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MMsINC code: MMs01593822

Type: Neutral
Formula: C₁₄H₁₂FN₃O₂

SMILES:

Fc1cc(/C(=N\NC(=O)c2cccnc2)/C)c(O)cc1

InChI:

InChI=1/C14H12FN3O2/c1-9(12-7-11(15)4-5-13(12)19)17-18-14(20)10-3-2-6-16-8-10/h2-8,19H,1H3,(H,18,20)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6518 kcal/mol

Physical Properties
Molecular Weight: 273.267 g/mol	logS: -2.5192	SlogP: 2.0803	Reactive groups: 0

Topological Properties
Globularity: 0.00456808	Sterimol/B1: 2.01483	Sterimol/B2: 2.07741	Sterimol/B3: 2.50127
Sterimol/B4: 6.23608	Sterimol/L: 16.3296

Surface and Volume Properties
Accessible surface: 487.611	Positive charged surface: 290.554	Negative charged surface: 197.057	Volume: 245.375
Hydrophobic surface: 384.882	Hydrophilic surface: 102.729

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.