MMsINC Database Search


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MMsINC code: MMs00803400

Type: Neutral
Formula: C₁₆H₁₆FN₃O₂

SMILES:

Fc1cc(ccc1)C(=O)NCCCNC(=O)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4691 kcal/mol

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

Topological Properties
Globularity: 0.00523769	Sterimol/B1: 2.375	Sterimol/B2: 2.37556	Sterimol/B3: 3.95754
Sterimol/B4: 4.83423	Sterimol/L: 19.467

Surface and Volume Properties
Accessible surface: 566.532	Positive charged surface: 354.819	Negative charged surface: 211.713	Volume: 282.625
Hydrophobic surface: 463.766	Hydrophilic surface: 102.766

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.