MMsINC Database Search


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MMsINC code: MMs00840145

Type: Neutral
Formula: C₁₇H₁₂FN₃O₂

SMILES:

Fc1cc(NC(=O)c2ccccc2C(=O)c2[nH]ccn2)ccc1

InChI:

InChI=1/C17H12FN3O2/c18-11-4-3-5-12(10-11)21-17(23)14-7-2-1-6-13(14)15(22)16-19-8-9-20-16/h1-10H,(H,19,20)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6182 kcal/mol

Physical Properties
Molecular Weight: 309.3 g/mol	logS: -4.1587	SlogP: 3.0321	Reactive groups: 0

Topological Properties
Globularity: 0.136742	Sterimol/B1: 3.22875	Sterimol/B2: 3.87959	Sterimol/B3: 4.42886
Sterimol/B4: 8.91507	Sterimol/L: 13.6792

Surface and Volume Properties
Accessible surface: 533.079	Positive charged surface: 289.793	Negative charged surface: 243.286	Volume: 276.125
Hydrophobic surface: 423.741	Hydrophilic surface: 109.338

Pharmacophoric Properties
Hydrogen bond donors: 3	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.