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MMsINC code: MMs02494910

Type: Ionized
Formula: C₁₁H₁₄N₅O₅-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2ncnc(N(O)C)c2nc1

InChI:

InChI=1/C11H14N5O5/c1-15(20)9-6-10(13-3-12-9)16(4-14-6)11-8(19)7(18)5(2-17)21-11/h3-5,7-8,11,17-18,20H,2H2,1H3/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)=64.4645 kcal/mol

Physical Properties
Molecular Weight: 296.263 g/mol	logS: -0.91317	SlogP: -1.2031	Reactive groups: 0

Topological Properties
Globularity: 0.0788964	Sterimol/B1: 3.52532	Sterimol/B2: 3.61719	Sterimol/B3: 4.05144
Sterimol/B4: 4.88976	Sterimol/L: 15.1458

Surface and Volume Properties
Accessible surface: 489.016	Positive charged surface: 354.014	Negative charged surface: 135.002	Volume: 247.5
Hydrophobic surface: 261.227	Hydrophilic surface: 227.789

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:

MMs02494909
NCID-ZINC05758681