MMsINC Database Search


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MMsINC code: MMs00840432

Type: Neutral
Formula: C₁₆H₁₂FN₃O₂

SMILES:

Fc1cc(NC(=O)C2=NNC(=O)c3c2cccc3)ccc1C

InChI:

InChI=1/C16H12FN3O2/c1-9-6-7-10(8-13(9)17)18-16(22)14-11-4-2-3-5-12(11)15(21)20-19-14/h2-8H,1H3,(H,18,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5349 kcal/mol

Physical Properties
Molecular Weight: 297.289 g/mol	logS: -4.64333	SlogP: 2.22032	Reactive groups: 0

Topological Properties
Globularity: 0.0141845	Sterimol/B1: 2.47189	Sterimol/B2: 2.87581	Sterimol/B3: 4.20531
Sterimol/B4: 5.52907	Sterimol/L: 15.8192

Surface and Volume Properties
Accessible surface: 515.247	Positive charged surface: 281.441	Negative charged surface: 233.806	Volume: 265.25
Hydrophobic surface: 378.63	Hydrophilic surface: 136.617

Pharmacophoric Properties
Hydrogen bond donors: 2	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.