MMsINC Database Search


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MMsINC code: MMs02388238

Type: Ionized
Formula: C₉H₁₄N₅O₅-

SMILES:

O1C(CO)C(O)C([O-])C1n1cnc(C(=O)NN)c1N

InChI:

InChI=1/C9H14N5O5/c10-7-4(8(18)13-11)12-2-14(7)9-6(17)5(16)3(1-15)19-9/h2-3,5-6,9,15-16H,1,10-11H2,(H,13,18)/q-1/t3-,5+,6+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.257 kcal/mol

Physical Properties
Molecular Weight: 272.241 g/mol	logS: 0.06367	SlogP: -2.786	Reactive groups: 0

Topological Properties
Globularity: 0.0672633	Sterimol/B1: 3.07612	Sterimol/B2: 3.1389	Sterimol/B3: 3.98042
Sterimol/B4: 5.2592	Sterimol/L: 14.2385

Surface and Volume Properties
Accessible surface: 451.014	Positive charged surface: 295.395	Negative charged surface: 155.619	Volume: 226.25
Hydrophobic surface: 153.166	Hydrophilic surface: 297.848

Pharmacophoric Properties
Hydrogen bond donors: 5	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:

MMs02388237
NCID-ZINC04430486