MMsINC Database Search


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MMsINC code: MMs02043336

Type: Neutral
Formula: C₂₀H₁₆FN₅O₄

SMILES:

Fc1ccc(N2c3nc(nc(c3NC2=O)C(=O)N)-c2cc(OC)c(OC)cc2)cc1

InChI:

InChI=1/C20H16FN5O4/c1-29-13-8-3-10(9-14(13)30-2)18-23-15(17(22)27)16-19(25-18)26(20(28)24-16)12-6-4-11(21)5-7-12/h3-9H,1-2H3,(H2,22,27)(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.58 kcal/mol

Physical Properties
Molecular Weight: 409.377 g/mol	logS: -6.02498	SlogP: 3.0824	Reactive groups: 0

Topological Properties
Globularity: 0.00484484	Sterimol/B1: 2.05751	Sterimol/B2: 2.37437	Sterimol/B3: 2.38865
Sterimol/B4: 11.0549	Sterimol/L: 16.12

Surface and Volume Properties
Accessible surface: 623.528	Positive charged surface: 390.997	Negative charged surface: 226.995	Volume: 351.5
Hydrophobic surface: 420.922	Hydrophilic surface: 202.606

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.