MMsINC Database Search


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MMsINC code: MMs00137407

Type: Neutral
Formula: C₁₆H₁₄FN₃O₂

SMILES:

Fc1ccc(cc1)-c1onc(n1)-c1ccc(nc1OCC)C

InChI:

InChI=1/C16H14FN3O2/c1-3-21-16-13(9-4-10(2)18-16)14-19-15(22-20-14)11-5-7-12(17)8-6-11/h4-9H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6674 kcal/mol

Physical Properties
Molecular Weight: 299.305 g/mol	logS: -6.07665	SlogP: 3.64482	Reactive groups: 0

Topological Properties
Globularity: 0.0079885	Sterimol/B1: 2.0541	Sterimol/B2: 2.37564	Sterimol/B3: 2.51039
Sterimol/B4: 8.86956	Sterimol/L: 16.5485

Surface and Volume Properties
Accessible surface: 551.395	Positive charged surface: 331.745	Negative charged surface: 219.65	Volume: 276.375
Hydrophobic surface: 474.733	Hydrophilic surface: 76.662

Pharmacophoric Properties
Hydrogen bond donors: 0	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.