MMsINC Database Search


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MMsINC code: MMs00805844

Type: Neutral
Formula: C₁₇H₁₄FN₃O₂

SMILES:

Fc1ccccc1C(=O)NCc1onc(n1)-c1ccc(cc1)C

InChI:

InChI=1/C17H14FN3O2/c1-11-6-8-12(9-7-11)16-20-15(23-21-16)10-19-17(22)13-4-2-3-5-14(13)18/h2-9H,10H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5269 kcal/mol

Physical Properties
Molecular Weight: 311.316 g/mol	logS: -5.86666	SlogP: 3.38052	Reactive groups: 0

Topological Properties
Globularity: 0.0454252	Sterimol/B1: 3.19804	Sterimol/B2: 3.21276	Sterimol/B3: 4.20385
Sterimol/B4: 5.86327	Sterimol/L: 18.5873

Surface and Volume Properties
Accessible surface: 569.408	Positive charged surface: 299.807	Negative charged surface: 269.601	Volume: 282.75
Hydrophobic surface: 469.854	Hydrophilic surface: 99.554

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.