MMsINC Database Search


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MMsINC code: MMs00805113

Type: Neutral
Formula: C₂₀H₁₄FN₃O₂

SMILES:

Fc1cc(ccc1)C(=O)Nc1cc(ccc1C)-c1oc2cccnc2n1

InChI:

InChI=1/C20H14FN3O2/c1-12-7-8-14(20-24-18-17(26-20)6-3-9-22-18)11-16(12)23-19(25)13-4-2-5-15(21)10-13/h2-11H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8189 kcal/mol

Physical Properties
Molecular Weight: 347.349 g/mol	logS: -7.57747	SlogP: 4.58962	Reactive groups: 0

Topological Properties
Globularity: 0.0104977	Sterimol/B1: 2.38081	Sterimol/B2: 2.51298	Sterimol/B3: 2.82047
Sterimol/B4: 9.2146	Sterimol/L: 17.8241

Surface and Volume Properties
Accessible surface: 592.842	Positive charged surface: 328.906	Negative charged surface: 263.936	Volume: 315
Hydrophobic surface: 501.956	Hydrophilic surface: 90.886

Pharmacophoric Properties
Hydrogen bond donors: 1	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.