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MMsINC code: MMs03629822

Type: Ionized
Formula: C₁₀H₁₁N₄O₆-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2N=CN(O)C(=O)c2nc1

InChI:

InChI=1/C10H11N4O6/c15-1-4-6(16)7(17)10(20-4)13-2-11-5-8(13)12-3-14(19)9(5)18/h2-4,6-7,10,15-16,19H,1H2/q-1/t4-,6+,7+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7144 kcal/mol

Physical Properties
Molecular Weight: 283.22 g/mol	logS: -0.48964	SlogP: -1.4669	Reactive groups: 0

Topological Properties
Globularity: 0.118853	Sterimol/B1: 2.19358	Sterimol/B2: 2.7852	Sterimol/B3: 4.75139
Sterimol/B4: 5.7591	Sterimol/L: 13.894

Surface and Volume Properties
Accessible surface: 449.542	Positive charged surface: 272.85	Negative charged surface: 176.692	Volume: 222.75
Hydrophobic surface: 182.869	Hydrophilic surface: 266.673

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 1	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

search links for this molecule:

Parent related molecule:

MMs03629821
PUBCHEM-ZINC06238368