MMsINC Database Search


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MMsINC code: MMs01816534

Type: Neutral
Formula: C₂₁H₁₅F₂N₃O₂

SMILES:

Fc1cc(Nc2nc(nc3c2cccc3)-c2cccc(OC)c2O)ccc1F

InChI:

InChI=1/C21H15F2N3O2/c1-28-18-8-4-6-14(19(18)27)21-25-17-7-3-2-5-13(17)20(26-21)24-12-9-10-15(22)16(23)11-12/h2-11,27H,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.019 kcal/mol

Physical Properties
Molecular Weight: 379.366 g/mol	logS: -7.03005	SlogP: 5.0328	Reactive groups: 0

Topological Properties
Globularity: 0.0242388	Sterimol/B1: 2.73869	Sterimol/B2: 3.08169	Sterimol/B3: 6.85437
Sterimol/B4: 7.61523	Sterimol/L: 15.1567

Surface and Volume Properties
Accessible surface: 607.898	Positive charged surface: 343.843	Negative charged surface: 251.541	Volume: 334.5
Hydrophobic surface: 525.391	Hydrophilic surface: 82.507

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.