MMsINC Database Search


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MMsINC code: MMs02040592

Type: Neutral
Formula: C₁₆H₁₂FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)NCC1=NNC(=O)c2c1cccc2

InChI:

InChI=1/C16H12FN3O2/c17-11-7-5-10(6-8-11)15(21)18-9-14-12-3-1-2-4-13(12)16(22)20-19-14/h1-8H,9H2,(H,18,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1385 kcal/mol

Physical Properties
Molecular Weight: 297.289 g/mol	logS: -4.4269	SlogP: 1.7032	Reactive groups: 0

Topological Properties
Globularity: 0.00287136	Sterimol/B1: 2.37281	Sterimol/B2: 2.37728	Sterimol/B3: 2.51167
Sterimol/B4: 6.7108	Sterimol/L: 16.7427

Surface and Volume Properties
Accessible surface: 513.292	Positive charged surface: 267.198	Negative charged surface: 246.094	Volume: 264.25
Hydrophobic surface: 371.618	Hydrophilic surface: 141.674

Pharmacophoric Properties
Hydrogen bond donors: 2	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.