MMsINC Database Search


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MMsINC code: MMs00034261

Type: Neutral
Formula: C₁₄H₁₆FN₃O₂

SMILES:

Fc1ccc(cc1)CC1NC(=O)C2N(CCNC2)C1=O

InChI:

InChI=1/C14H16FN3O2/c15-10-3-1-9(2-4-10)7-11-14(20)18-6-5-16-8-12(18)13(19)17-11/h1-4,11-12,16H,5-8H2,(H,17,19)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.873 kcal/mol

Physical Properties
Molecular Weight: 277.299 g/mol	logS: -2.01866	SlogP: -0.33303	Reactive groups: 0

Topological Properties
Globularity: 0.0745927	Sterimol/B1: 2.82367	Sterimol/B2: 3.01701	Sterimol/B3: 3.8386
Sterimol/B4: 5.51782	Sterimol/L: 14.6357

Surface and Volume Properties
Accessible surface: 466.483	Positive charged surface: 292.897	Negative charged surface: 173.586	Volume: 251.25
Hydrophobic surface: 347.419	Hydrophilic surface: 119.064

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.