MMsINC Database Search


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MMsINC code: MMs03135383

Type: Ionized
Formula: C₁₂H₁₅N₄O₆-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2c(nc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C12H15N4O6/c1-14-9-6(10(20)15(2)12(14)21)16(4-13-9)11-8(19)7(18)5(3-17)22-11/h4-5,7-8,11,17-18H,3H2,1-2H3/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)=10.1573 kcal/mol

Physical Properties
Molecular Weight: 311.274 g/mol	logS: -0.32444	SlogP: -1.3299	Reactive groups: 0

Topological Properties
Globularity: 0.126651	Sterimol/B1: 2.26131	Sterimol/B2: 3.71432	Sterimol/B3: 4.95063
Sterimol/B4: 6.9737	Sterimol/L: 13.3979

Surface and Volume Properties
Accessible surface: 490.904	Positive charged surface: 354.29	Negative charged surface: 136.615	Volume: 259.625
Hydrophobic surface: 282.423	Hydrophilic surface: 208.481

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

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Parent related molecule:

MMs03135382
PUBCHEM-ZINC04566842