MMsINC Database Search


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MMsINC code: MMs03793274

Type: Ionized
Formula: C₉H₁₃N₄O₆-

SMILES:

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

InChI:

InChI=1/C9H13N4O6/c10-6-7(12-9(17)18)11-2-13(6)8-5(16)4(15)3(1-14)19-8/h2-5,8,12,14-15H,1,10H2,(H,17,18)/q-1/t3-,4+,5+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.9115 kcal/mol

Physical Properties
Molecular Weight: 273.225 g/mol	logS: 0.2708	SlogP: -1.2996	Reactive groups: 0

Topological Properties
Globularity: 0.0395241	Sterimol/B1: 2.72586	Sterimol/B2: 2.83424	Sterimol/B3: 3.18191
Sterimol/B4: 6.21037	Sterimol/L: 14.6842

Surface and Volume Properties
Accessible surface: 447.556	Positive charged surface: 296.094	Negative charged surface: 151.462	Volume: 218.375
Hydrophobic surface: 167.303	Hydrophilic surface: 280.253

Pharmacophoric Properties
Hydrogen bond donors: 6	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:

MMs03793273
PUBCHEM-ZINC06554284