MMsINC Database Search


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MMsINC code: MMs01006810

Type: Neutral
Formula: C₁₆H₁₄FN₃O₂

SMILES:

Fc1ccccc1C1=NOC(C1)C(=O)NCc1ncccc1

InChI:

InChI=1/C16H14FN3O2/c17-13-7-2-1-6-12(13)14-9-15(22-20-14)16(21)19-10-11-5-3-4-8-18-11/h1-8,15H,9-10H2,(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5782 kcal/mol

Physical Properties
Molecular Weight: 299.305 g/mol	logS: -3.07833	SlogP: 2.2965	Reactive groups: 0

Topological Properties
Globularity: 0.0290121	Sterimol/B1: 2.55717	Sterimol/B2: 3.18376	Sterimol/B3: 3.39847
Sterimol/B4: 6.69321	Sterimol/L: 16.8739

Surface and Volume Properties
Accessible surface: 546.311	Positive charged surface: 318.55	Negative charged surface: 227.76	Volume: 276.5
Hydrophobic surface: 439.881	Hydrophilic surface: 106.43

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.