MMsINC Database Search


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MMsINC code: MMs00804333

Type: Neutral
Formula: C₁₇H₁₄FN₃O₂

SMILES:

Fc1cc(ccc1)C(=O)NCc1onc(n1)-c1cc(ccc1)C

InChI:

InChI=1/C17H14FN3O2/c1-11-4-2-5-12(8-11)16-20-15(23-21-16)10-19-17(22)13-6-3-7-14(18)9-13/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)=71.2809 kcal/mol

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

Topological Properties
Globularity: 0.055277	Sterimol/B1: 2.45728	Sterimol/B2: 4.06692	Sterimol/B3: 5.26457
Sterimol/B4: 5.72776	Sterimol/L: 18.0872

Surface and Volume Properties
Accessible surface: 566.225	Positive charged surface: 292.296	Negative charged surface: 273.929	Volume: 283.125
Hydrophobic surface: 466.065	Hydrophilic surface: 100.16

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.