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MMsINC code: MMs02412155

Type: Ionized
Formula: C₉H₁₀N₅O₅-

SMILES:

O1C(CO)C(O)C([O-])C1n1nnc2c1N=CNC2=O

InChI:

InChI=1/C9H10N5O5/c15-1-3-5(16)6(17)9(19-3)14-7-4(12-13-14)8(18)11-2-10-7/h2-3,5-6,9,15-16H,1H2,(H,10,11,18)/q-1/t3-,5+,6-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1022 kcal/mol

Physical Properties
Molecular Weight: 268.209 g/mol	logS: -0.03833	SlogP: -2.1735	Reactive groups: 0

Topological Properties
Globularity: 0.131496	Sterimol/B1: 2.26111	Sterimol/B2: 3.75982	Sterimol/B3: 4.25386
Sterimol/B4: 4.6902	Sterimol/L: 13.1136

Surface and Volume Properties
Accessible surface: 430.043	Positive charged surface: 251.219	Negative charged surface: 178.825	Volume: 210.25
Hydrophobic surface: 142.415	Hydrophilic surface: 287.628

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

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Parent related molecule:

MMs02412154
NCID-ZINC04880529