MMsINC Database Search


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MMsINC code: MMs00517798

Type: Neutral
Formula: C₁₆H₁₂FN₃O

SMILES:

Fc1ccc(NC(=O)c2cc3c(nc2N)cccc3)cc1

InChI:

InChI=1/C16H12FN3O/c17-11-5-7-12(8-6-11)19-16(21)13-9-10-3-1-2-4-14(10)20-15(13)18/h1-9H,(H2,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9733 kcal/mol

Physical Properties
Molecular Weight: 281.29 g/mol	logS: -4.27053	SlogP: 3.2084	Reactive groups: 0

Topological Properties
Globularity: 0.0151752	Sterimol/B1: 2.46461	Sterimol/B2: 2.51743	Sterimol/B3: 2.90083
Sterimol/B4: 6.82827	Sterimol/L: 16.5957

Surface and Volume Properties
Accessible surface: 500.54	Positive charged surface: 269.009	Negative charged surface: 225.996	Volume: 255
Hydrophobic surface: 389.252	Hydrophilic surface: 111.288

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.