MMsINC Database Search


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MMsINC code: MMs02411557

Type: Neutral
Formula: C₁₀H₁₂N₄O₆

SMILES:

O1C(CO)C(O)C(O)C1n1c2NC=[N+]([O-])C(=O)c2nc1

InChI:

InChI=1/C10H12N4O6/c15-1-4-6(16)7(17)10(20-4)13-2-11-5-8(13)12-3-14(19)9(5)18/h2-4,6-7,10,12,15-17H,1H2/t4-,6+,7+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.706 kcal/mol

Physical Properties
Molecular Weight: 284.228 g/mol	logS: -0.94802	SlogP: -2.3056	Reactive groups: 0

Topological Properties
Globularity: 0.0634535	Sterimol/B1: 2.33211	Sterimol/B2: 3.27025	Sterimol/B3: 3.36662
Sterimol/B4: 6.42757	Sterimol/L: 14.006

Surface and Volume Properties
Accessible surface: 447.036	Positive charged surface: 294.922	Negative charged surface: 152.114	Volume: 224.75
Hydrophobic surface: 151.705	Hydrophilic surface: 295.331

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02411558
NCID-ZINC04878256