MMsINC Database Search


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MMsINC code: MMs00577998

Type: Neutral
Formula: C₁₆H₁₈FN₃O₃

SMILES:

Fc1ccc(cc1)C(=O)Nc1nn(CCCC(OC)=O)c(c1)C

InChI:

InChI=1/C16H18FN3O3/c1-11-10-14(19-20(11)9-3-4-15(21)23-2)18-16(22)12-5-7-13(17)8-6-12/h5-8,10H,3-4,9H2,1-2H3,(H,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6675 kcal/mol

Physical Properties
Molecular Weight: 319.336 g/mol	logS: -3.09641	SlogP: 2.80252	Reactive groups: 1

Topological Properties
Globularity: 0.0387725	Sterimol/B1: 2.34874	Sterimol/B2: 3.22126	Sterimol/B3: 4.02108
Sterimol/B4: 7.57619	Sterimol/L: 19.9662

Surface and Volume Properties
Accessible surface: 590.639	Positive charged surface: 371.687	Negative charged surface: 218.952	Volume: 296
Hydrophobic surface: 475.668	Hydrophilic surface: 114.971

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.