MMsINC Database Search


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MMsINC code: MMs02876757

Type: Neutral
Formula: C₁₃H₁₂FN₃O

SMILES:

Fc1ccc(NC(=O)NNc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.758 kcal/mol

Physical Properties
Molecular Weight: 245.257 g/mol	logS: -3.24432	SlogP: 2.9743	Reactive groups: 0

Topological Properties
Globularity: 0.00975483	Sterimol/B1: 2.49575	Sterimol/B2: 2.57234	Sterimol/B3: 3.57464
Sterimol/B4: 3.94063	Sterimol/L: 16.4587

Surface and Volume Properties
Accessible surface: 469.454	Positive charged surface: 239.958	Negative charged surface: 229.496	Volume: 227.625
Hydrophobic surface: 394.462	Hydrophilic surface: 74.992

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.