MMsINC Database Search


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MMsINC code: MMs03075926

Type: Ionized
Formula: C₈H₁₃N₅O₄

SMILES:

O1C(CO)C(O)C([O-])C1n1nc(nc1)C(=[NH2+])N

InChI:

InChI=1/C8H12N5O4/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8/h2-5,8,14-15H,1H2,(H3,9,10)/q-1/p+1/t3-,4-,5-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0441 kcal/mol

Physical Properties
Molecular Weight: 243.223 g/mol	logS: 0.22619	SlogP: -4.1123	Reactive groups: 0

Topological Properties
Globularity: 0.0687423	Sterimol/B1: 2.47483	Sterimol/B2: 2.71479	Sterimol/B3: 3.43339
Sterimol/B4: 6.81517	Sterimol/L: 12.6872

Surface and Volume Properties
Accessible surface: 409.097	Positive charged surface: 290.522	Negative charged surface: 118.575	Volume: 202.875
Hydrophobic surface: 147.416	Hydrophilic surface: 261.681

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 2
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: 0

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Parent related molecule:

MMs03075925
PUBCHEM-ZINC03781686