MMsINC Database Search


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MMsINC code: MMs00117581

Type: Neutral
Formula: C₂₁H₁₅FN₂O₂

SMILES:

Fc1ccc(cc1)-c1oc2c(n1)cc(\N=C\c1cccc(C)c1O)cc2

InChI:

InChI=1/C21H15FN2O2/c1-13-3-2-4-15(20(13)25)12-23-17-9-10-19-18(11-17)24-21(26-19)14-5-7-16(22)8-6-14/h2-12,25H,1H3/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2168 kcal/mol

Physical Properties
Molecular Weight: 346.361 g/mol	logS: -6.71879	SlogP: 5.39852	Reactive groups: 0

Topological Properties
Globularity: 0.0188451	Sterimol/B1: 2.22048	Sterimol/B2: 2.52916	Sterimol/B3: 3.73433
Sterimol/B4: 6.92498	Sterimol/L: 20.2001

Surface and Volume Properties
Accessible surface: 610.661	Positive charged surface: 348.62	Negative charged surface: 262.041	Volume: 322.75
Hydrophobic surface: 530.427	Hydrophilic surface: 80.234

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.