MMsINC Database Search


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MMsINC code: MMs00627453

Type: Neutral
Formula: C₁₃H₁₂FN₃O

SMILES:

Fc1ccc(NC(=O)NCc2ccncc2)cc1

InChI:

InChI=1/C13H12FN3O/c14-11-1-3-12(4-2-11)17-13(18)16-9-10-5-7-15-8-6-10/h1-8H,9H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0968 kcal/mol

Physical Properties
Molecular Weight: 245.257 g/mol	logS: -2.23293	SlogP: 2.8088	Reactive groups: 0

Topological Properties
Globularity: 0.0452053	Sterimol/B1: 2.74212	Sterimol/B2: 3.29472	Sterimol/B3: 3.39952
Sterimol/B4: 4.78149	Sterimol/L: 15.8529

Surface and Volume Properties
Accessible surface: 473.577	Positive charged surface: 302.77	Negative charged surface: 170.808	Volume: 227.5
Hydrophobic surface: 388.053	Hydrophilic surface: 85.524

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.