MMsINC Database Search


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MMsINC code: MMs02545012

Type: Neutral
Formula: C₁₀H₁₂F₂N₂O₃

SMILES:

FC(F)Oc1ccc(cc1OCC)C(=O)NN

InChI:

InChI=1/C10H12F2N2O3/c1-2-16-8-5-6(9(15)14-13)3-4-7(8)17-10(11)12/h3-5,10H,2,13H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0453 kcal/mol

Physical Properties
Molecular Weight: 246.213 g/mol	logS: -2.12877	SlogP: 1.7101	Reactive groups: 0

Topological Properties
Globularity: 0.0265881	Sterimol/B1: 2.57279	Sterimol/B2: 2.61781	Sterimol/B3: 2.6581
Sterimol/B4: 7.99599	Sterimol/L: 12.8723

Surface and Volume Properties
Accessible surface: 447.531	Positive charged surface: 266.87	Negative charged surface: 180.662	Volume: 205.375
Hydrophobic surface: 202.21	Hydrophilic surface: 245.321

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.