MMsINC Database Search


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MMsINC code: MMs02070190

Type: Neutral
Formula: C₂₀H₁₃FN₆O₂

SMILES:

Fc1ccccc1N1c2nc(nc(c2NC1=O)C(=O)N)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H13FN6O2/c21-12-6-2-4-8-14(12)27-19-16(25-20(27)29)15(17(22)28)24-18(26-19)11-9-23-13-7-3-1-5-10(11)13/h1-9,23H,(H2,22,28)(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4593 kcal/mol

Physical Properties
Molecular Weight: 388.362 g/mol	logS: -6.21412	SlogP: 3.5465	Reactive groups: 0

Topological Properties
Globularity: 0.0420694	Sterimol/B1: 3.63562	Sterimol/B2: 3.85725	Sterimol/B3: 5.19028
Sterimol/B4: 6.67397	Sterimol/L: 16.0137

Surface and Volume Properties
Accessible surface: 606.093	Positive charged surface: 316.545	Negative charged surface: 283.705	Volume: 334.25
Hydrophobic surface: 370.354	Hydrophilic surface: 235.739

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.