MMsINC Database Search


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MMsINC code: MMs01379407

Type: Neutral
Formula: C₁₅H₁₄FN₃O₂

SMILES:

Fc1cc(/C(/NNC(=O)c2cccnc2)=C/C)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/h2-9,18,20H,1H3,(H,19,21)/b13-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5175 kcal/mol

Physical Properties
Molecular Weight: 287.294 g/mol	logS: -2.24982	SlogP: 2.2217	Reactive groups: 0

Topological Properties
Globularity: 0.0802229	Sterimol/B1: 1.969	Sterimol/B2: 3.40838	Sterimol/B3: 4.04751
Sterimol/B4: 9.05123	Sterimol/L: 13.2524

Surface and Volume Properties
Accessible surface: 515.286	Positive charged surface: 313.002	Negative charged surface: 202.284	Volume: 265.625
Hydrophobic surface: 402.598	Hydrophilic surface: 112.688

Pharmacophoric Properties
Hydrogen bond donors: 3	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.