MMsINC Database Search


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MMsINC code: MMs03779832

Type: Neutral
Formula: C₁₃H₁₇N₅O₅

SMILES:

O1C(CO)C(N=[N+]=[N-])CC1N1C=C(C)C(=O)N(CC2OC2)C1=O

InChI:

InChI=1/C13H17N5O5/c1-7-3-17(11-2-9(15-16-14)10(5-19)23-11)13(21)18(12(7)20)4-8-6-22-8/h3,8-11,19H,2,4-6H2,1H3/t8-,9-,10+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9987 kcal/mol

Physical Properties
Molecular Weight: 323.309 g/mol	logS: -0.84706	SlogP: 0.3394	Reactive groups: 1

Topological Properties
Globularity: 0.161462	Sterimol/B1: 1.99425	Sterimol/B2: 4.75271	Sterimol/B3: 5.65558
Sterimol/B4: 7.57799	Sterimol/L: 14.8071

Surface and Volume Properties
Accessible surface: 552.948	Positive charged surface: 314.548	Negative charged surface: 238.399	Volume: 280.625
Hydrophobic surface: 319.132	Hydrophilic surface: 233.816

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.