MMsINC Database Search


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MMsINC code: MMs01038488

Type: Neutral
Formula: C₁₄H₁₆FN₃O₂

SMILES:

Fc1ccccc1-c1nc(on1)CCC(=O)NC(C)C

InChI:

InChI=1/C14H16FN3O2/c1-9(2)16-12(19)7-8-13-17-14(18-20-13)10-5-3-4-6-11(10)15/h3-6,9H,7-8H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7166 kcal/mol

Physical Properties
Molecular Weight: 277.299 g/mol	logS: -4.22265	SlogP: 2.33287	Reactive groups: 0

Topological Properties
Globularity: 0.0322349	Sterimol/B1: 2.51694	Sterimol/B2: 2.55577	Sterimol/B3: 4.0129
Sterimol/B4: 5.52145	Sterimol/L: 17.6422

Surface and Volume Properties
Accessible surface: 531.948	Positive charged surface: 328.614	Negative charged surface: 203.335	Volume: 258.125
Hydrophobic surface: 402.905	Hydrophilic surface: 129.043

Pharmacophoric Properties
Hydrogen bond donors: 1	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.