MMsINC Database Search


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MMsINC code: MMs02633078

Type: Neutral
Formula: C₁₆H₁₁F₃N₄O₂

SMILES:

FC(F)(F)c1ccc(nc1)NC(=O)CN1C=Nc2c(cccc2)C1=O

InChI:

InChI=1/C16H11F3N4O2/c17-16(18,19)10-5-6-13(20-7-10)22-14(24)8-23-9-21-12-4-2-1-3-11(12)15(23)25/h1-7,9H,8H2,(H,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1412 kcal/mol

Physical Properties
Molecular Weight: 348.284 g/mol	logS: -4.08784	SlogP: 3.1662	Reactive groups: 0

Topological Properties
Globularity: 0.0625463	Sterimol/B1: 2.81158	Sterimol/B2: 2.90083	Sterimol/B3: 4.76395
Sterimol/B4: 5.90567	Sterimol/L: 17.2321

Surface and Volume Properties
Accessible surface: 555.001	Positive charged surface: 285.522	Negative charged surface: 269.479	Volume: 283.5
Hydrophobic surface: 325.818	Hydrophilic surface: 229.183

Pharmacophoric Properties
Hydrogen bond donors: 1	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.