MMsINC Database Search


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MMsINC code: MMs00165310

Type: Neutral
Formula: C₁₈H₁₃FN₄O₄

SMILES:

Fc1cnc(nc1Nc1cc2OCOc2cc1)Nc1cc2OCOc2cc1

InChI:

InChI=1/C18H13FN4O4/c19-12-7-20-18(22-11-2-4-14-16(6-11)27-9-25-14)23-17(12)21-10-1-3-13-15(5-10)26-8-24-13/h1-7H,8-9H2,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6128 kcal/mol

Physical Properties
Molecular Weight: 368.324 g/mol	logS: -4.64656	SlogP: 3.5603	Reactive groups: 0

Topological Properties
Globularity: 0.0322451	Sterimol/B1: 2.097	Sterimol/B2: 4.23886	Sterimol/B3: 4.36057
Sterimol/B4: 6.01005	Sterimol/L: 18.582

Surface and Volume Properties
Accessible surface: 590.169	Positive charged surface: 400.015	Negative charged surface: 190.153	Volume: 307
Hydrophobic surface: 419.773	Hydrophilic surface: 170.396

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.