MMsINC Database Search


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MMsINC code: MMs01022421

Type: Neutral
Formula: C₁₄H₁₂FN₃O₂

SMILES:

Fc1cc2N(CC(=O)NC)C(=O)c3n(-c2cc1)ccc3

InChI:

InChI=1/C14H12FN3O2/c1-16-13(19)8-18-12-7-9(15)4-5-10(12)17-6-2-3-11(17)14(18)20/h2-7H,8H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9683 kcal/mol

Physical Properties
Molecular Weight: 273.267 g/mol	logS: -2.38494	SlogP: 1.3226	Reactive groups: 0

Topological Properties
Globularity: 0.0804505	Sterimol/B1: 2.16377	Sterimol/B2: 4.38982	Sterimol/B3: 4.59812
Sterimol/B4: 6.43016	Sterimol/L: 13.5752

Surface and Volume Properties
Accessible surface: 468.34	Positive charged surface: 265.026	Negative charged surface: 203.315	Volume: 240.375
Hydrophobic surface: 356.917	Hydrophilic surface: 111.423

Pharmacophoric Properties
Hydrogen bond donors: 1	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.