MMsINC Database Search


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MMsINC code: MMs00612583

Type: Neutral
Formula: C₁₈H₁₆FN₃O₂

SMILES:

Fc1ccccc1-c1nc(on1)CCC(=O)Nc1ccccc1C

InChI:

InChI=1/C18H16FN3O2/c1-12-6-2-5-9-15(12)20-16(23)10-11-17-21-18(22-24-17)13-7-3-4-8-14(13)19/h2-9H,10-11H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1478 kcal/mol

Physical Properties
Molecular Weight: 325.343 g/mol	logS: -5.55256	SlogP: 3.75539	Reactive groups: 0

Topological Properties
Globularity: 0.0446759	Sterimol/B1: 2.06455	Sterimol/B2: 3.11275	Sterimol/B3: 4.65505
Sterimol/B4: 6.67896	Sterimol/L: 19.3162

Surface and Volume Properties
Accessible surface: 583.962	Positive charged surface: 332.843	Negative charged surface: 251.119	Volume: 301.25
Hydrophobic surface: 505.868	Hydrophilic surface: 78.094

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.