MMsINC Database Search


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MMsINC code: MMs00919694

Type: Neutral
Formula: C₁₈H₁₅FN₂O₂

SMILES:

Fc1ccc(cc1)-c1onc(c1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C18H15FN2O2/c1-12(13-5-3-2-4-6-13)20-18(22)16-11-17(23-21-16)14-7-9-15(19)10-8-14/h2-12H,1H3,(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2687 kcal/mol

Physical Properties
Molecular Weight: 310.328 g/mol	logS: -5.11555	SlogP: 4.0672	Reactive groups: 0

Topological Properties
Globularity: 0.0336925	Sterimol/B1: 2.18825	Sterimol/B2: 2.29261	Sterimol/B3: 4.92389
Sterimol/B4: 6.26496	Sterimol/L: 18.3669

Surface and Volume Properties
Accessible surface: 562.076	Positive charged surface: 280.708	Negative charged surface: 281.369	Volume: 291.5
Hydrophobic surface: 473.144	Hydrophilic surface: 88.932

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.