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MMsINC code: MMs02446923

Type: Ionized
Formula: C₁₁H₁₄N₅O₅-

SMILES:

O1C(CO)C(O)C([O-])C1n1nnc2c1ncnc2OCC

InChI:

InChI=1/C11H14N5O5/c1-2-20-10-6-9(12-4-13-10)16(15-14-6)11-8(19)7(18)5(3-17)21-11/h4-5,7-8,11,17-18H,2-3H2,1H3/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)=67.5512 kcal/mol

Physical Properties
Molecular Weight: 296.263 g/mol	logS: -1.04299	SlogP: -1.2348	Reactive groups: 0

Topological Properties
Globularity: 0.0562879	Sterimol/B1: 3.17373	Sterimol/B2: 3.21739	Sterimol/B3: 3.5386
Sterimol/B4: 5.9373	Sterimol/L: 15.5674

Surface and Volume Properties
Accessible surface: 504.865	Positive charged surface: 333.523	Negative charged surface: 171.342	Volume: 246.125
Hydrophobic surface: 238.082	Hydrophilic surface: 266.783

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

search links for this molecule:

Parent related molecule:

MMs02446922
NCID-ZINC05187504