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MMsINC code: MMs03169223

Type: Ionized
Formula: C₁₂H₁₄N₅O₆-

SMILES:

O1C(C(OCCO)=O)C(O)C([O-])C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C12H14N5O6/c13-9-5-10(15-3-14-9)17(4-16-5)11-7(20)6(19)8(23-11)12(21)22-2-1-18/h3-4,6-8,11,18-19H,1-2H2,(H2,13,14,15)/q-1/t6-,7-,8+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5814 kcal/mol

Physical Properties
Molecular Weight: 324.273 g/mol	logS: -1.44237	SlogP: -1.9031	Reactive groups: 0

Topological Properties
Globularity: 0.0502822	Sterimol/B1: 2.50352	Sterimol/B2: 3.26483	Sterimol/B3: 5.1016
Sterimol/B4: 5.61409	Sterimol/L: 17.4088

Surface and Volume Properties
Accessible surface: 528.493	Positive charged surface: 369.54	Negative charged surface: 158.952	Volume: 266.875
Hydrophobic surface: 217.973	Hydrophilic surface: 310.52

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03169222
PUBCHEM-ZINC04774222