MMsINC Database Search


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MMsINC code: MMs02111198

Type: Neutral
Formula: C₁₃H₁₄FN₃O

SMILES:

FCCCOc1ccc(cc1)-c1nc(ncc1)N

InChI:

InChI=1/C13H14FN3O/c14-7-1-9-18-11-4-2-10(3-5-11)12-6-8-16-13(15)17-12/h2-6,8H,1,7,9H2,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2196 kcal/mol

Physical Properties
Molecular Weight: 247.273 g/mol	logS: -3.58138	SlogP: 2.4642	Reactive groups: 1

Topological Properties
Globularity: 0.0087235	Sterimol/B1: 2.37315	Sterimol/B2: 2.37804	Sterimol/B3: 2.85607
Sterimol/B4: 5.844	Sterimol/L: 17.024

Surface and Volume Properties
Accessible surface: 479.914	Positive charged surface: 317.925	Negative charged surface: 156.453	Volume: 232.5
Hydrophobic surface: 329.757	Hydrophilic surface: 150.157

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.