MMsINC Database Search


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MMsINC code: MMs01212926

Type: Neutral
Formula: C₁₂H₁₅FN₂O₂

SMILES:

Fc1ccccc1C(=O)\N=C(/OC)\NCCC

InChI:

InChI=1/C12H15FN2O2/c1-3-8-14-12(17-2)15-11(16)9-6-4-5-7-10(9)13/h4-7H,3,8H2,1-2H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.4667 kcal/mol

Physical Properties
Molecular Weight: 238.262 g/mol	logS: -2.91387	SlogP: 1.9679	Reactive groups: 0

Topological Properties
Globularity: 0.0645089	Sterimol/B1: 2.54243	Sterimol/B2: 2.88578	Sterimol/B3: 4.11004
Sterimol/B4: 7.25738	Sterimol/L: 14.2299

Surface and Volume Properties
Accessible surface: 480.369	Positive charged surface: 324.673	Negative charged surface: 155.695	Volume: 229.25
Hydrophobic surface: 400.455	Hydrophilic surface: 79.914

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.