MMsINC Database Search


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MMsINC code: MMs02388237

Type: Neutral
Formula: C₉H₁₅N₅O₅

SMILES:

O1C(CO)C(O)C(O)C1n1cnc(C(=O)NN)c1N

InChI:

InChI=1/C9H15N5O5/c10-7-4(8(18)13-11)12-2-14(7)9-6(17)5(16)3(1-15)19-9/h2-3,5-6,9,15-17H,1,10-11H2,(H,13,18)/t3-,5+,6+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.305 kcal/mol

Physical Properties
Molecular Weight: 273.249 g/mol	logS: 0.13519	SlogP: -3.2242	Reactive groups: 0

Topological Properties
Globularity: 0.0810423	Sterimol/B1: 2.56021	Sterimol/B2: 3.29717	Sterimol/B3: 3.79684
Sterimol/B4: 5.13225	Sterimol/L: 14.855

Surface and Volume Properties
Accessible surface: 468.208	Positive charged surface: 352.265	Negative charged surface: 115.943	Volume: 227.625
Hydrophobic surface: 152.519	Hydrophilic surface: 315.689

Pharmacophoric Properties
Hydrogen bond donors: 6	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02388238
NCID-ZINC04430486