MMsINC Database Search


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MMsINC code: MMs00171721

Type: Neutral
Formula: C₂₀H₁₇N₅O₃

SMILES:

o1c2c(nc1Nc1nc(C)c(cn1)C(=O)Nc1ccccc1OC)cccc2

InChI:

InChI=1/C20H17N5O3/c1-12-13(18(26)23-14-7-3-5-9-16(14)27-2)11-21-19(22-12)25-20-24-15-8-4-6-10-17(15)28-20/h3-11H,1-2H3,(H,23,26)(H,21,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9198 kcal/mol

Physical Properties
Molecular Weight: 375.388 g/mol	logS: -6.07531	SlogP: 3.93072	Reactive groups: 0

Topological Properties
Globularity: 0.016714	Sterimol/B1: 2.40997	Sterimol/B2: 2.68768	Sterimol/B3: 3.60858
Sterimol/B4: 9.78039	Sterimol/L: 19.3139

Surface and Volume Properties
Accessible surface: 644.095	Positive charged surface: 436.839	Negative charged surface: 207.256	Volume: 342.625
Hydrophobic surface: 517.371	Hydrophilic surface: 126.724

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.