MMsINC Database Search


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MMsINC code: MMs02798758

Type: Neutral
Formula: C₁₈H₁₃FN₄O₂

SMILES:

Fc1ccc(cc1)C(=O)Nc1ncc(NC(=O)c2ccncc2)cc1

InChI:

InChI=1/C18H13FN4O2/c19-14-3-1-12(2-4-14)18(25)23-16-6-5-15(11-21-16)22-17(24)13-7-9-20-10-8-13/h1-11H,(H,22,24)(H,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9615 kcal/mol

Physical Properties
Molecular Weight: 336.326 g/mol	logS: -3.41482	SlogP: 3.1203	Reactive groups: 0

Topological Properties
Globularity: 0.00953235	Sterimol/B1: 2.46012	Sterimol/B2: 2.47878	Sterimol/B3: 3.07417
Sterimol/B4: 5.19918	Sterimol/L: 20.1137

Surface and Volume Properties
Accessible surface: 567.981	Positive charged surface: 341.718	Negative charged surface: 226.263	Volume: 300
Hydrophobic surface: 463.164	Hydrophilic surface: 104.817

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.