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MMsINC code: MMs02431072

Type: Ionized
Formula: C₁₁H₁₂N₅O₅-

SMILES:

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

InChI:

InChI=1/C11H12N5O5/c1-20-11(19)7-5(17)6(18)10(21-7)16-3-15-4-8(12)13-2-14-9(4)16/h2-3,5-7,10,17H,1H3,(H2,12,13,14)/q-1/t5-,6+,7-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.43 kcal/mol

Physical Properties
Molecular Weight: 294.247 g/mol	logS: -1.64491	SlogP: -1.2656	Reactive groups: 0

Topological Properties
Globularity: 0.0632655	Sterimol/B1: 2.52774	Sterimol/B2: 4.2339	Sterimol/B3: 4.32576
Sterimol/B4: 5.0197	Sterimol/L: 15.9725

Surface and Volume Properties
Accessible surface: 475.983	Positive charged surface: 332.095	Negative charged surface: 143.889	Volume: 239.375
Hydrophobic surface: 210.341	Hydrophilic surface: 265.642

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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:

MMs02431071
NCID-ZINC05034291