MMsINC Database Search


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MMsINC code: MMs00504530

Type: Neutral
Formula: C₁₇H₁₂FN₃O

SMILES:

Fc1ccccc1C1NC(=O)c2[nH]nc(c12)-c1ccccc1

InChI:

InChI=1/C17H12FN3O/c18-12-9-5-4-8-11(12)15-13-14(10-6-2-1-3-7-10)20-21-16(13)17(22)19-15/h1-9,15H,(H,19,22)(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9593 kcal/mol

Physical Properties
Molecular Weight: 293.301 g/mol	logS: -4.70043	SlogP: 3.1441	Reactive groups: 0

Topological Properties
Globularity: 0.194439	Sterimol/B1: 3.42691	Sterimol/B2: 3.71518	Sterimol/B3: 5.40799
Sterimol/B4: 5.87203	Sterimol/L: 12.199

Surface and Volume Properties
Accessible surface: 478.415	Positive charged surface: 259.693	Negative charged surface: 218.722	Volume: 263.125
Hydrophobic surface: 333.064	Hydrophilic surface: 145.351

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.