MMsINC Database Search


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MMsINC code: MMs00340969

Type: Neutral
Formula: C₁₆H₁₆FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)NCCCNC(=O)c1ccncc1

InChI:

InChI=1/C16H16FN3O2/c17-14-4-2-12(3-5-14)15(21)19-8-1-9-20-16(22)13-6-10-18-11-7-13/h2-7,10-11H,1,8-9H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1509 kcal/mol

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

Topological Properties
Globularity: 0.00521784	Sterimol/B1: 2.37419	Sterimol/B2: 2.37688	Sterimol/B3: 3.17794
Sterimol/B4: 5.54984	Sterimol/L: 19.522

Surface and Volume Properties
Accessible surface: 562.056	Positive charged surface: 352.404	Negative charged surface: 209.652	Volume: 282.375
Hydrophobic surface: 460.289	Hydrophilic surface: 101.767

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.