MMsINC Database Search


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MMsINC code: MMs01343903

Type: Neutral
Formula: C₁₆H₁₁F₂N₃O₂

SMILES:

Fc1cc(F)ccc1NC(=O)COc1ncnc2c1cccc2

InChI:

InChI=1/C16H11F2N3O2/c17-10-5-6-14(12(18)7-10)21-15(22)8-23-16-11-3-1-2-4-13(11)19-9-20-16/h1-7,9H,8H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9051 kcal/mol

Physical Properties
Molecular Weight: 315.279 g/mol	logS: -5.08245	SlogP: 2.9255	Reactive groups: 0

Topological Properties
Globularity: 0.0122727	Sterimol/B1: 2.4321	Sterimol/B2: 2.55626	Sterimol/B3: 2.96406
Sterimol/B4: 7.36081	Sterimol/L: 17.1059

Surface and Volume Properties
Accessible surface: 533.76	Positive charged surface: 297.427	Negative charged surface: 230.797	Volume: 268.75
Hydrophobic surface: 420.776	Hydrophilic surface: 112.984

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.