MMsINC Database Search


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MMsINC code: MMs02132936

Type: Neutral
Formula: C₁₈H₁₂FN₃O₂

SMILES:

Fc1cc2-c3nc(ncc3COc2cc1)-c1ccc(cc1)C(=O)N

InChI:

InChI=1/C18H12FN3O2/c19-13-5-6-15-14(7-13)16-12(9-24-15)8-21-18(22-16)11-3-1-10(2-4-11)17(20)23/h1-8H,9H2,(H2,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1695 kcal/mol

Physical Properties
Molecular Weight: 321.311 g/mol	logS: -6.08846	SlogP: 3.2074	Reactive groups: 0

Topological Properties
Globularity: 0.00522884	Sterimol/B1: 2.46823	Sterimol/B2: 2.59631	Sterimol/B3: 3.65702
Sterimol/B4: 7.22543	Sterimol/L: 16.2638

Surface and Volume Properties
Accessible surface: 524.169	Positive charged surface: 297.948	Negative charged surface: 216.126	Volume: 282.875
Hydrophobic surface: 374.628	Hydrophilic surface: 149.541

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.