MMsINC Database Search


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MMsINC code: MMs02610867

Type: Neutral
Formula: C₂₀H₁₅FN₄O

SMILES:

Fc1ccc(cc1)-c1nc(nc(NCc2occc2)c1)-c1cccnc1

InChI:

InChI=1/C20H15FN4O/c21-16-7-5-14(6-8-16)18-11-19(23-13-17-4-2-10-26-17)25-20(24-18)15-3-1-9-22-12-15/h1-12H,13H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8413 kcal/mol

Physical Properties
Molecular Weight: 346.365 g/mol	logS: -6.03261	SlogP: 4.8162	Reactive groups: 0

Topological Properties
Globularity: 0.0237387	Sterimol/B1: 2.4792	Sterimol/B2: 3.02987	Sterimol/B3: 3.47559
Sterimol/B4: 12.4052	Sterimol/L: 15.2922

Surface and Volume Properties
Accessible surface: 616.888	Positive charged surface: 332.263	Negative charged surface: 273.554	Volume: 323.125
Hydrophobic surface: 526.259	Hydrophilic surface: 90.629

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.