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MMsINC code: MMs03189466

Type: Ionized
Formula: C₁₁H₁₁N₆O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2N=Nn3c(ncc3)-c2nc1

InChI:

InChI=1/C11H11N6O4/c18-3-5-7(19)8(20)11(21-5)16-4-13-6-9-12-1-2-17(9)15-14-10(6)16/h1-2,4-5,7-8,11,18-19H,3H2/q-1/t5-,7+,8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5937 kcal/mol

Physical Properties
Molecular Weight: 291.247 g/mol	logS: -1.31287	SlogP: -0.2478	Reactive groups: 0

Topological Properties
Globularity: 0.0916952	Sterimol/B1: 3.0252	Sterimol/B2: 3.15621	Sterimol/B3: 3.9304
Sterimol/B4: 4.63462	Sterimol/L: 14.9651

Surface and Volume Properties
Accessible surface: 460.239	Positive charged surface: 264.52	Negative charged surface: 195.72	Volume: 235.5
Hydrophobic surface: 237.829	Hydrophilic surface: 222.41

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03189465
PUBCHEM-ZINC05012728