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NCID-ZINC05086445

MMsINC code: MMs02439431

Type: Ionized
Formula: C₁₅H₁₇N₆O₅-

SMILES:

O1C(CO)C(O)C([O-])C1n1cc(c2c1nc[n+]([O-])c2\N=C/N(C)C)C#N

InChI:

InChI=1/C15H17N6O5/c1-19(2)6-17-14-10-8(3-16)4-20(13(10)18-7-21(14)25)15-12(24)11(23)9(5-22)26-15/h4,6-7,9,11-12,15,22-23H,5H2,1-2H3/q-1/b17-6-/t9-,11+,12+,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.836 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 361.338 g/mol	logS: -2.42745	SlogP: -1.09202	Reactive groups: 0

Topological Properties
Globularity: 0.141397	Sterimol/B1: 3.11837	Sterimol/B2: 4.59873	Sterimol/B3: 5.73207
Sterimol/B4: 5.74854	Sterimol/L: 14.6805

Surface and Volume Properties
Accessible surface: 553.855	Positive charged surface: 373.673	Negative charged surface: 177.64	Volume: 314.5
Hydrophobic surface: 286.56	Hydrophilic surface: 267.295

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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs02439430
NCID-ZINC05086445