MMsINC Database Search


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MMsINC code: MMs02082897

Type: Neutral
Formula: C₁₅H₁₄FN₃O₂

SMILES:

Fc1cc(NC(=O)C(=O)NCc2ncccc2)ccc1C

InChI:

InChI=1/C15H14FN3O2/c1-10-5-6-11(8-13(10)16)19-15(21)14(20)18-9-12-4-2-3-7-17-12/h2-8H,9H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0521 kcal/mol

Physical Properties
Molecular Weight: 287.294 g/mol	logS: -2.87767	SlogP: 2.05042	Reactive groups: 0

Topological Properties
Globularity: 0.0339996	Sterimol/B1: 2.84458	Sterimol/B2: 3.38358	Sterimol/B3: 3.47046
Sterimol/B4: 5.42973	Sterimol/L: 17.5894

Surface and Volume Properties
Accessible surface: 540.765	Positive charged surface: 326.01	Negative charged surface: 214.755	Volume: 264.375
Hydrophobic surface: 422.035	Hydrophilic surface: 118.73

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.