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MMsINC code: MMs01042217

Type: Neutral
Formula: C₁₅H₁₃N₅O₅

SMILES:

O=C1NC(=O)Nc2nc3cc(NC(=O)CCC(O)=O)c(cc3nc12)C

InChI:

InChI=1/C15H13N5O5/c1-6-4-8-9(5-7(6)16-10(21)2-3-11(22)23)18-13-12(17-8)14(24)20-15(25)19-13/h4-5H,2-3H2,1H3,(H,16,21)(H,22,23)(H2,18,19,20,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4568 kcal/mol

Physical Properties
Molecular Weight: 343.299 g/mol	logS: -1.82352	SlogP: 1.01682	Reactive groups: 0

Topological Properties
Globularity: 0.0106951	Sterimol/B1: 2.206	Sterimol/B2: 2.75806	Sterimol/B3: 2.78942
Sterimol/B4: 8.64192	Sterimol/L: 17.7133

Surface and Volume Properties
Accessible surface: 556.479	Positive charged surface: 334.418	Negative charged surface: 222.062	Volume: 284.25
Hydrophobic surface: 208.957	Hydrophilic surface: 347.522

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs01042218
CHEMDIV-ZINC06818704