MMsINC Database Search


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MMsINC code: MMs00061972

Type: Neutral
Formula: C₁₉H₁₂FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)Nc1cc2nc(oc2cc1)-c1ccncc1

InChI:

InChI=1/C19H12FN3O2/c20-14-3-1-12(2-4-14)18(24)22-15-5-6-17-16(11-15)23-19(25-17)13-7-9-21-10-8-13/h1-11H,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0926 kcal/mol

Physical Properties
Molecular Weight: 333.322 g/mol	logS: -5.70738	SlogP: 4.2812	Reactive groups: 0

Topological Properties
Globularity: 0.00925103	Sterimol/B1: 2.097	Sterimol/B2: 3.12031	Sterimol/B3: 3.34524
Sterimol/B4: 6.74212	Sterimol/L: 19.3918

Surface and Volume Properties
Accessible surface: 565.863	Positive charged surface: 328.642	Negative charged surface: 237.221	Volume: 299.875
Hydrophobic surface: 474.871	Hydrophilic surface: 90.992

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.