MMsINC Database Search


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MMsINC code: MMs02113016

Type: Neutral
Formula: C₁₉H₁₀F₄N₂O

SMILES:

Fc1ccc(Oc2nc(ccc2C#N)-c2cc(ccc2)C(F)(F)F)cc1

InChI:

InChI=1/C19H10F4N2O/c20-15-5-7-16(8-6-15)26-18-13(11-24)4-9-17(25-18)12-2-1-3-14(10-12)19(21,22)23/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.168 kcal/mol

Physical Properties
Molecular Weight: 358.294 g/mol	logS: -6.31835	SlogP: 5.88198	Reactive groups: 0

Topological Properties
Globularity: 0.0238913	Sterimol/B1: 2.71577	Sterimol/B2: 3.14466	Sterimol/B3: 5.49319
Sterimol/B4: 6.84995	Sterimol/L: 12.9133

Surface and Volume Properties
Accessible surface: 536.032	Positive charged surface: 207.732	Negative charged surface: 323.171	Volume: 298.125
Hydrophobic surface: 353.736	Hydrophilic surface: 182.296

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.