MMsINC Database Search


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MMsINC code: MMs01021831

Type: Neutral
Formula: C₁₈H₁₆FN₃O

SMILES:

Fc1ccc(cc1)-c1[nH]c(C)c(c1)C(=O)NCc1ncccc1

InChI:

InChI=1/C18H16FN3O/c1-12-16(18(23)21-11-15-4-2-3-9-20-15)10-17(22-12)13-5-7-14(19)8-6-13/h2-10,22H,11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3466 kcal/mol

Physical Properties
Molecular Weight: 309.344 g/mol	logS: -3.64046	SlogP: 3.72062	Reactive groups: 0

Topological Properties
Globularity: 0.0375914	Sterimol/B1: 1.969	Sterimol/B2: 3.52449	Sterimol/B3: 3.72844
Sterimol/B4: 9.5383	Sterimol/L: 15.8996

Surface and Volume Properties
Accessible surface: 571.124	Positive charged surface: 325.423	Negative charged surface: 245.701	Volume: 295.375
Hydrophobic surface: 485.66	Hydrophilic surface: 85.464

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.