MMsINC Database Search


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MMsINC code: MMs02700414

Type: Neutral
Formula: C₁₈H₁₃FN₄O₂

SMILES:

Fc1cc2c3ncnc(NCc4cc5OCOc5cc4)c3[nH]c2cc1

InChI:

InChI=1/C18H13FN4O2/c19-11-2-3-13-12(6-11)16-17(23-13)18(22-8-21-16)20-7-10-1-4-14-15(5-10)25-9-24-14/h1-6,8,23H,7,9H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7044 kcal/mol

Physical Properties
Molecular Weight: 336.326 g/mol	logS: -4.51882	SlogP: 3.8574	Reactive groups: 0

Topological Properties
Globularity: 0.0449268	Sterimol/B1: 2.63424	Sterimol/B2: 4.91862	Sterimol/B3: 5.23206
Sterimol/B4: 5.24481	Sterimol/L: 18

Surface and Volume Properties
Accessible surface: 568.526	Positive charged surface: 352.081	Negative charged surface: 210.91	Volume: 296.25
Hydrophobic surface: 409.611	Hydrophilic surface: 158.915

Pharmacophoric Properties
Hydrogen bond donors: 2	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.