MMsINC Database Search


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MMsINC code: MMs01004911

Type: Neutral
Formula: C₁₅H₁₆FN₃O

SMILES:

Fc1ccc(cc1)-c1n[nH]c(c1)C(=O)N1CCCCC1

InChI:

InChI=1/C15H16FN3O/c16-12-6-4-11(5-7-12)13-10-14(18-17-13)15(20)19-8-2-1-3-9-19/h4-7,10H,1-3,8-9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3613 kcal/mol

Physical Properties
Molecular Weight: 273.311 g/mol	logS: -3.45829	SlogP: 2.8419	Reactive groups: 0

Topological Properties
Globularity: 0.0450013	Sterimol/B1: 2.62201	Sterimol/B2: 2.79154	Sterimol/B3: 3.51181
Sterimol/B4: 5.26411	Sterimol/L: 16.105

Surface and Volume Properties
Accessible surface: 491.526	Positive charged surface: 296.972	Negative charged surface: 194.554	Volume: 255
Hydrophobic surface: 409.484	Hydrophilic surface: 82.042

Pharmacophoric Properties
Hydrogen bond donors: 2	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.