MMsINC Database Search


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MMsINC code: MMs00890264

Type: Neutral
Formula: C₂₃H₁₈FN₃O

SMILES:

Fc1cc(ccc1)C1n2c3c(nc2NC(=C1)c1cc(OC)ccc1)cccc3

InChI:

InChI=1/C23H18FN3O/c1-28-18-9-5-6-15(13-18)20-14-22(16-7-4-8-17(24)12-16)27-21-11-3-2-10-19(21)25-23(27)26-20/h2-14,22H,1H3,(H,25,26)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2567 kcal/mol

Physical Properties
Molecular Weight: 371.415 g/mol	logS: -6.69816	SlogP: 5.3355	Reactive groups: 0

Topological Properties
Globularity: 0.0854633	Sterimol/B1: 4.10986	Sterimol/B2: 4.16253	Sterimol/B3: 4.78161
Sterimol/B4: 7.07533	Sterimol/L: 16.6693

Surface and Volume Properties
Accessible surface: 620.656	Positive charged surface: 359.457	Negative charged surface: 261.199	Volume: 350.625
Hydrophobic surface: 552.896	Hydrophilic surface: 67.76

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.