MMsINC Database Search


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MMsINC code: MMs00566296

Type: Neutral
Formula: C₁₆H₁₄FN₃O

SMILES:

Fc1ccc(cc1)C(O)(Cn1ccnc1)c1ncccc1

InChI:

InChI=1/C16H14FN3O/c17-14-6-4-13(5-7-14)16(21,11-20-10-9-18-12-20)15-3-1-2-8-19-15/h1-10,12,21H,11H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.347 kcal/mol

Physical Properties
Molecular Weight: 283.306 g/mol	logS: -2.40613	SlogP: 2.9312	Reactive groups: 0

Topological Properties
Globularity: 0.225077	Sterimol/B1: 3.38409	Sterimol/B2: 4.28045	Sterimol/B3: 5.10328
Sterimol/B4: 5.11425	Sterimol/L: 13.2761

Surface and Volume Properties
Accessible surface: 481.264	Positive charged surface: 306.761	Negative charged surface: 174.503	Volume: 264.75
Hydrophobic surface: 422.234	Hydrophilic surface: 59.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.