MMsINC Database Search


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MMsINC code: MMs02058044

Type: Neutral
Formula: C₂₀H₁₅N₅O₄

SMILES:

O1c2cc(N3c4nc(nc(c4NC3=O)C(=O)N)-c3ccccc3C)ccc2OC1

InChI:

InChI=1/C20H15N5O4/c1-10-4-2-3-5-12(10)18-22-15(17(21)26)16-19(24-18)25(20(27)23-16)11-6-7-13-14(8-11)29-9-28-13/h2-8H,9H2,1H3,(H2,21,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.527 kcal/mol

Physical Properties
Molecular Weight: 389.371 g/mol	logS: -6.05826	SlogP: 2.96322	Reactive groups: 0

Topological Properties
Globularity: 0.0445134	Sterimol/B1: 2.33612	Sterimol/B2: 4.81655	Sterimol/B3: 5.73345
Sterimol/B4: 6.76721	Sterimol/L: 15.9284

Surface and Volume Properties
Accessible surface: 606.67	Positive charged surface: 364.157	Negative charged surface: 237.479	Volume: 336.5
Hydrophobic surface: 369.272	Hydrophilic surface: 237.398

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: 0

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Ions/Tautomers related molecules: no related molecules available.