MMsINC Database Search


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MMsINC code: MMs03870759

Type: Neutral
Formula: C₁₄H₁₂FN₅O

SMILES:

Fc1ccc(cc1)Cn1ncc(NC(=O)c2[nH]ncc2)c1

InChI:

InChI=1/C14H12FN5O/c15-11-3-1-10(2-4-11)8-20-9-12(7-17-20)18-14(21)13-5-6-16-19-13/h1-7,9H,8H2,(H,16,19)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2978 kcal/mol

Physical Properties
Molecular Weight: 285.282 g/mol	logS: -2.33676	SlogP: 2.3123	Reactive groups: 0

Topological Properties
Globularity: 0.0661266	Sterimol/B1: 2.97492	Sterimol/B2: 3.033	Sterimol/B3: 4.40185
Sterimol/B4: 4.94515	Sterimol/L: 16.9967

Surface and Volume Properties
Accessible surface: 513.487	Positive charged surface: 312.477	Negative charged surface: 201.01	Volume: 255.875
Hydrophobic surface: 374.069	Hydrophilic surface: 139.418

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.