MMsINC Database Search


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MMsINC code: MMs00966279

Type: Neutral
Formula: C₂₀H₁₅F₂N₃O

SMILES:

Fc1ccc(F)cc1NC1N(C(=O)c2c1cccc2)c1ncc(cc1)C

InChI:

InChI=1/C20H15F2N3O/c1-12-6-9-18(23-11-12)25-19(14-4-2-3-5-15(14)20(25)26)24-17-10-13(21)7-8-16(17)22/h2-11,19,24H,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2945 kcal/mol

Physical Properties
Molecular Weight: 351.356 g/mol	logS: -4.64636	SlogP: 4.53482	Reactive groups: 0

Topological Properties
Globularity: 0.074774	Sterimol/B1: 3.65855	Sterimol/B2: 4.22689	Sterimol/B3: 5.40657
Sterimol/B4: 6.99925	Sterimol/L: 14.5184

Surface and Volume Properties
Accessible surface: 564.427	Positive charged surface: 300.842	Negative charged surface: 263.584	Volume: 315.375
Hydrophobic surface: 504.284	Hydrophilic surface: 60.143

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.