MMsINC Database Search


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MMsINC code: MMs01175906

Type: Neutral
Formula: C₁₉H₁₂FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)Nc1cc(ccc1)-c1oc2cccnc2n1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5489 kcal/mol

Physical Properties
Molecular Weight: 333.322 g/mol	logS: -7.417	SlogP: 4.2812	Reactive groups: 0

Topological Properties
Globularity: 0.0128942	Sterimol/B1: 2.53136	Sterimol/B2: 2.54694	Sterimol/B3: 3.08078
Sterimol/B4: 8.87019	Sterimol/L: 18.1336

Surface and Volume Properties
Accessible surface: 570.587	Positive charged surface: 311.983	Negative charged surface: 258.604	Volume: 299.25
Hydrophobic surface: 471.581	Hydrophilic surface: 99.006

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.