MMsINC Database Search


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MMsINC code: MMs03407139

Type: Ionized
Formula: C₇H₁₆N₃O₅+

SMILES:

OC1C(NC(=[NH2+])N)C(O)C(O)C(O)C1O

InChI:

InChI=1/C7H15N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-6,11-15H,(H4,8,9,10)/p+1/t1-,2-,3+,4+,5-,6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-26.8926 kcal/mol

Physical Properties
Molecular Weight: 222.221 g/mol	logS: 0.97717	SlogP: -6.1635	Reactive groups: 0

Topological Properties
Globularity: 0.120411	Sterimol/B1: 2.57968	Sterimol/B2: 3.70049	Sterimol/B3: 4.08504
Sterimol/B4: 4.88588	Sterimol/L: 11.1323

Surface and Volume Properties
Accessible surface: 388.985	Positive charged surface: 300.278	Negative charged surface: 88.7062	Volume: 187.25
Hydrophobic surface: 87.2028	Hydrophilic surface: 301.7822

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 3
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: 0

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Parent related molecule:

MMs03407138
PUBCHEM-ZINC05834321