MMsINC Database Search


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MMsINC code: MMs03809708

Type: Ionized
Formula: C₁₀H₁₂N₅O₅-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2N=CN(O)C(=N)c2nc1

InChI:

InChI=1/C10H12N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10-11,16-17,19H,1H2/q-1/b11-8-/t4-,6-,7-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6632 kcal/mol

Physical Properties
Molecular Weight: 282.236 g/mol	logS: -0.6904	SlogP: -1.28173	Reactive groups: 0

Topological Properties
Globularity: 0.0719111	Sterimol/B1: 2.30475	Sterimol/B2: 3.11062	Sterimol/B3: 3.75759
Sterimol/B4: 5.76043	Sterimol/L: 13.6952

Surface and Volume Properties
Accessible surface: 453.049	Positive charged surface: 275.026	Negative charged surface: 178.023	Volume: 227.75
Hydrophobic surface: 166.277	Hydrophilic surface: 286.772

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

MMs03809707
PUBCHEM-ZINC06585262