MMsINC Database Search


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MMsINC code: MMs00078550

Type: Neutral
Formula: C₂₀H₁₄FN₃O₂

SMILES:

Fc1ccccc1C(=O)Nc1cc(ccc1C)-c1oc2cccnc2n1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.087 kcal/mol

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

Topological Properties
Globularity: 0.0105361	Sterimol/B1: 2.37956	Sterimol/B2: 2.49628	Sterimol/B3: 2.83338
Sterimol/B4: 9.21213	Sterimol/L: 17.8262

Surface and Volume Properties
Accessible surface: 592.532	Positive charged surface: 335.732	Negative charged surface: 256.8	Volume: 315.625
Hydrophobic surface: 503.225	Hydrophilic surface: 89.307

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.