MMsINC Database Search


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MMsINC code: MMs02111238

Type: Neutral
Formula: C₁₇H₁₁F₃N₂O₃

SMILES:

FC(F)(F)c1nc2Oc3c(cccc3)C(=O)c2cc1C(=O)NCC=C

InChI:

InChI=1/C17H11F3N2O3/c1-2-7-21-15(24)11-8-10-13(23)9-5-3-4-6-12(9)25-16(10)22-14(11)17(18,19)20/h2-6,8H,1,7H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5481 kcal/mol

Physical Properties
Molecular Weight: 348.28 g/mol	logS: -4.91159	SlogP: 3.6644	Reactive groups: 0

Topological Properties
Globularity: 0.0218041	Sterimol/B1: 2.44192	Sterimol/B2: 2.69316	Sterimol/B3: 3.17047
Sterimol/B4: 8.43007	Sterimol/L: 16.5032

Surface and Volume Properties
Accessible surface: 547.621	Positive charged surface: 263.415	Negative charged surface: 284.206	Volume: 286
Hydrophobic surface: 304.305	Hydrophilic surface: 243.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.