MMsINC Database Search


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MMsINC code: MMs00567521

Type: Neutral
Formula: C₁₆H₁₀FN₅O₂

SMILES:

Fc1ccc(cc1)C(=O)Nc1nonc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H10FN5O2/c17-10-7-5-9(6-8-10)16(23)20-15-13(21-24-22-15)14-18-11-3-1-2-4-12(11)19-14/h1-8H,(H,18,19)(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8367 kcal/mol

Physical Properties
Molecular Weight: 323.287 g/mol	logS: -5.67444	SlogP: 3.0043	Reactive groups: 0

Topological Properties
Globularity: 3.6843e-07	Sterimol/B1: 2.09876	Sterimol/B2: 2.10186	Sterimol/B3: 3.43921
Sterimol/B4: 7.67828	Sterimol/L: 16.1783

Surface and Volume Properties
Accessible surface: 539.894	Positive charged surface: 273.213	Negative charged surface: 266.681	Volume: 273.625
Hydrophobic surface: 376.982	Hydrophilic surface: 162.912

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.