MMsINC Database Search


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MMsINC code: MMs01046174

Type: Neutral
Formula: C₁₇H₁₆N₄O₅

SMILES:

o1nc(nc1C(=O)Nc1cc(OC)c(OC)c(OC)c1)-c1ccncc1

InChI:

InChI=1/C17H16N4O5/c1-23-12-8-11(9-13(24-2)14(12)25-3)19-16(22)17-20-15(21-26-17)10-4-6-18-7-5-10/h4-9H,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.544 kcal/mol

Physical Properties
Molecular Weight: 356.338 g/mol	logS: -4.04672	SlogP: 2.4097	Reactive groups: 0

Topological Properties
Globularity: 0.0167289	Sterimol/B1: 2.15255	Sterimol/B2: 2.23077	Sterimol/B3: 3.34749
Sterimol/B4: 9.40699	Sterimol/L: 19.1596

Surface and Volume Properties
Accessible surface: 612.882	Positive charged surface: 460.583	Negative charged surface: 152.299	Volume: 315.25
Hydrophobic surface: 474.5	Hydrophilic surface: 138.382

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.