MMsINC Database Search


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MMsINC code: MMs00340968

Type: Neutral
Formula: C₁₆H₁₆FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)NCCCNC(=O)c1cccnc1

InChI:

InChI=1/C16H16FN3O2/c17-14-6-4-12(5-7-14)15(21)19-9-2-10-20-16(22)13-3-1-8-18-11-13/h1,3-8,11H,2,9-10H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.23 kcal/mol

Physical Properties
Molecular Weight: 301.321 g/mol	logS: -2.71009	SlogP: 1.7706	Reactive groups: 0

Topological Properties
Globularity: 0.00507013	Sterimol/B1: 2.37478	Sterimol/B2: 2.37637	Sterimol/B3: 4.19124
Sterimol/B4: 4.31709	Sterimol/L: 19.523

Surface and Volume Properties
Accessible surface: 565.08	Positive charged surface: 353.607	Negative charged surface: 211.474	Volume: 283.5
Hydrophobic surface: 462.57	Hydrophilic surface: 102.51

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.