MMsINC Database Search


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MMsINC code: MMs01641198

Type: Neutral
Formula: C₁₅H₁₂F₂N₂O₂

SMILES:

FC(F)Oc1ccc(cc1)C1ON=C(N1)c1ccccc1

InChI:

InChI=1/C15H12F2N2O2/c16-15(17)20-12-8-6-11(7-9-12)14-18-13(19-21-14)10-4-2-1-3-5-10/h1-9,14-15H,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3722 kcal/mol

Physical Properties
Molecular Weight: 290.269 g/mol	logS: -3.69028	SlogP: 3.7836	Reactive groups: 0

Topological Properties
Globularity: 0.0675834	Sterimol/B1: 2.98789	Sterimol/B2: 3.41152	Sterimol/B3: 3.59786
Sterimol/B4: 5.77756	Sterimol/L: 15.3057

Surface and Volume Properties
Accessible surface: 503.002	Positive charged surface: 244.699	Negative charged surface: 258.304	Volume: 254.125
Hydrophobic surface: 351.778	Hydrophilic surface: 151.224

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.