MMsINC Database Search


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MMsINC code: MMs01116275

Type: Neutral
Formula: C₁₇H₁₂FN₃O₂

SMILES:

Fc1ccc(cc1)-c1oc(cc1)\C=N/NC(=O)c1cccnc1

InChI:

InChI=1/C17H12FN3O2/c18-14-5-3-12(4-6-14)16-8-7-15(23-16)11-20-21-17(22)13-2-1-9-19-10-13/h1-11H,(H,21,22)/b20-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9521 kcal/mol

Physical Properties
Molecular Weight: 309.3 g/mol	logS: -4.72174	SlogP: 3.2446	Reactive groups: 0

Topological Properties
Globularity: 0.00379764	Sterimol/B1: 2.18966	Sterimol/B2: 2.53594	Sterimol/B3: 4.54265
Sterimol/B4: 7.91722	Sterimol/L: 13.6532

Surface and Volume Properties
Accessible surface: 509.201	Positive charged surface: 287.283	Negative charged surface: 221.918	Volume: 280.5
Hydrophobic surface: 414.318	Hydrophilic surface: 94.883

Pharmacophoric Properties
Hydrogen bond donors: 1	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.