MMsINC Database Search


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MMsINC code: MMs02613590

Type: Neutral
Formula: C₁₅H₁₆FN₃

SMILES:

Fc1ccc(cc1)-c1cnc(nc1)N1CCCCC1

InChI:

InChI=1/C15H16FN3/c16-14-6-4-12(5-7-14)13-10-17-15(18-11-13)19-8-2-1-3-9-19/h4-7,10-11H,1-3,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6629 kcal/mol

Physical Properties
Molecular Weight: 257.312 g/mol	logS: -4.2924	SlogP: 3.273	Reactive groups: 0

Topological Properties
Globularity: 0.0234989	Sterimol/B1: 2.45611	Sterimol/B2: 2.78665	Sterimol/B3: 3.2673
Sterimol/B4: 4.8614	Sterimol/L: 16.4176

Surface and Volume Properties
Accessible surface: 482.009	Positive charged surface: 330.418	Negative charged surface: 140.52	Volume: 250
Hydrophobic surface: 451.875	Hydrophilic surface: 30.134

Pharmacophoric Properties
Hydrogen bond donors: 0	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.