MMsINC Database Search


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MMsINC code: MMs01667624

Type: Neutral
Formula: C₁₅H₁₄FN₃O₂

SMILES:

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

InChI:

InChI=1/C15H14FN3O2/c1-2-13(12-8-11(16)5-6-14(12)20)18-19-15(21)10-4-3-7-17-9-10/h3-9,20H,2H2,1H3,(H,19,21)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1442 kcal/mol

Physical Properties
Molecular Weight: 287.294 g/mol	logS: -2.72097	SlogP: 2.4704	Reactive groups: 0

Topological Properties
Globularity: 0.0192642	Sterimol/B1: 2.08921	Sterimol/B2: 2.53715	Sterimol/B3: 3.42298
Sterimol/B4: 6.97208	Sterimol/L: 16.2951

Surface and Volume Properties
Accessible surface: 504.776	Positive charged surface: 303.429	Negative charged surface: 201.347	Volume: 263.375
Hydrophobic surface: 387.904	Hydrophilic surface: 116.872

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.