MMsINC Database Search


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MMsINC code: MMs02070280

Type: Neutral
Formula: C₂₀H₁₅N₅O₅

SMILES:

O1c2cc(N3c4nc(nc(c4NC3=O)C(=O)N)-c3cc(OC)ccc3)ccc2OC1

InChI:

InChI=1/C20H15N5O5/c1-28-12-4-2-3-10(7-12)18-22-15(17(21)26)16-19(24-18)25(20(27)23-16)11-5-6-13-14(8-11)30-9-29-13/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)=109.751 kcal/mol

Physical Properties
Molecular Weight: 405.37 g/mol	logS: -5.63472	SlogP: 2.6634	Reactive groups: 0

Topological Properties
Globularity: 0.00465817	Sterimol/B1: 2.38588	Sterimol/B2: 2.75187	Sterimol/B3: 3.25108
Sterimol/B4: 9.06108	Sterimol/L: 18.6329

Surface and Volume Properties
Accessible surface: 621.271	Positive charged surface: 395.708	Negative charged surface: 220.028	Volume: 346.5
Hydrophobic surface: 363.992	Hydrophilic surface: 257.279

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.