MMsINC Database Search


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MMsINC code: MMs00107724

Type: Neutral
Formula: C₁₃H₈FN₃O

SMILES:

Fc1ccc(cc1)C(=O)n1nnc2c1cccc2

InChI:

InChI=1/C13H8FN3O/c14-10-7-5-9(6-8-10)13(18)17-12-4-2-1-3-11(12)15-16-17/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7522 kcal/mol

Physical Properties
Molecular Weight: 241.225 g/mol	logS: -3.50086	SlogP: 2.2589	Reactive groups: 0

Topological Properties
Globularity: 0.000650345	Sterimol/B1: 2.11006	Sterimol/B2: 2.23728	Sterimol/B3: 3.78961
Sterimol/B4: 4.00276	Sterimol/L: 14.5187

Surface and Volume Properties
Accessible surface: 422.814	Positive charged surface: 182.692	Negative charged surface: 240.122	Volume: 211.875
Hydrophobic surface: 344.357	Hydrophilic surface: 78.457

Pharmacophoric Properties
Hydrogen bond donors: 0	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.