MMsINC Database Search


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MMsINC code: MMs02221856

Type: Neutral
Formula: C₈H₁₃N₄O₅-

SMILES:

O1C(CO)C(O)C([O-])C1N1CNC(=NC1=O)N

InChI:

InChI=1/C8H13N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h3-6,13-14H,1-2H2,(H3,9,10,11,16)/q-1/t3-,4+,5+,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-48.3759 kcal/mol

Physical Properties
Molecular Weight: 245.215 g/mol	logS: 0.58192	SlogP: -2.839	Reactive groups: 0

Topological Properties
Globularity: 0.117066	Sterimol/B1: 3.02885	Sterimol/B2: 3.3571	Sterimol/B3: 4.03568
Sterimol/B4: 5.62106	Sterimol/L: 12.7942

Surface and Volume Properties
Accessible surface: 411.82	Positive charged surface: 276.376	Negative charged surface: 135.444	Volume: 197.875
Hydrophobic surface: 130.52	Hydrophilic surface: 281.3

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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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Ions/Tautomers related molecules: no related molecules available.