MMsINC Database Search


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MMsINC code: MMs02798667

Type: Neutral
Formula: C₁₅H₁₄FN₃O₂

SMILES:

Fc1cc(ccc1)C(=O)Nc1ncc(NC(=O)C)c(c1)C

InChI:

InChI=1/C15H14FN3O2/c1-9-6-14(17-8-13(9)18-10(2)20)19-15(21)11-4-3-5-12(16)7-11/h3-8H,1-2H3,(H,18,20)(H,17,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5835 kcal/mol

Physical Properties
Molecular Weight: 287.294 g/mol	logS: -3.07289	SlogP: 2.73982	Reactive groups: 0

Topological Properties
Globularity: 0.00768014	Sterimol/B1: 2.24081	Sterimol/B2: 2.47962	Sterimol/B3: 2.49263
Sterimol/B4: 6.6127	Sterimol/L: 17.0932

Surface and Volume Properties
Accessible surface: 526.132	Positive charged surface: 300.78	Negative charged surface: 225.352	Volume: 263.125
Hydrophobic surface: 427.389	Hydrophilic surface: 98.743

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.