MMsINC Database Search


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MMsINC code: MMs00249545

Type: Neutral
Formula: C₁₃H₁₂FN₃O

SMILES:

Fc1cc(NC(=O)c2ncc(nc2)C)c(cc1)C

InChI:

InChI=1/C13H12FN3O/c1-8-3-4-10(14)5-11(8)17-13(18)12-7-15-9(2)6-16-12/h3-7H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7872 kcal/mol

Physical Properties
Molecular Weight: 245.257 g/mol	logS: -1.76035	SlogP: 2.48484	Reactive groups: 0

Topological Properties
Globularity: 0.0163366	Sterimol/B1: 2.01607	Sterimol/B2: 2.31974	Sterimol/B3: 2.71613
Sterimol/B4: 6.79871	Sterimol/L: 15.0874

Surface and Volume Properties
Accessible surface: 464.503	Positive charged surface: 293.203	Negative charged surface: 171.299	Volume: 229.375
Hydrophobic surface: 402.922	Hydrophilic surface: 61.581

Pharmacophoric Properties
Hydrogen bond donors: 1	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.