MMsINC Database Search


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MMsINC code: MMs00497253

Type: Neutral
Formula: C₁₃H₁₂FN₃O

SMILES:

Fc1ccc(NC(=O)Nc2nccc(c2)C)cc1

InChI:

InChI=1/C13H12FN3O/c1-9-6-7-15-12(8-9)17-13(18)16-11-4-2-10(14)3-5-11/h2-8H,1H3,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1364 kcal/mol

Physical Properties
Molecular Weight: 245.257 g/mol	logS: -3.07407	SlogP: 3.17312	Reactive groups: 0

Topological Properties
Globularity: 0.0167931	Sterimol/B1: 2.64153	Sterimol/B2: 2.6712	Sterimol/B3: 3.10388
Sterimol/B4: 5.0339	Sterimol/L: 15.9142

Surface and Volume Properties
Accessible surface: 464.918	Positive charged surface: 286.331	Negative charged surface: 178.587	Volume: 227.75
Hydrophobic surface: 387.131	Hydrophilic surface: 77.787

Pharmacophoric Properties
Hydrogen bond donors: 2	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.