MMsINC Database Search


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MMsINC code: MMs02123668

Type: Neutral
Formula: C₁₂H₁₂FN₃O

SMILES:

Fc1ccc(cc1)C(=O)Nc1n(nc(c1)C)C

InChI:

InChI=1/C12H12FN3O/c1-8-7-11(16(2)15-8)14-12(17)9-3-5-10(13)6-4-9/h3-7H,1-2H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.094 kcal/mol

Physical Properties
Molecular Weight: 233.246 g/mol	logS: -2.60455	SlogP: 2.47912	Reactive groups: 0

Topological Properties
Globularity: 0.00952074	Sterimol/B1: 2.38345	Sterimol/B2: 2.51147	Sterimol/B3: 2.51185
Sterimol/B4: 6.37387	Sterimol/L: 14.7412

Surface and Volume Properties
Accessible surface: 452.542	Positive charged surface: 260.054	Negative charged surface: 192.489	Volume: 218
Hydrophobic surface: 402.134	Hydrophilic surface: 50.408

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.