MMsINC Database Search


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MMsINC code: MMs02208858

Type: Neutral
Formula: C₈H₁₁N₃O₆

SMILES:

O1C(CO)C(O)C(O)C1N1C=NC(=O)NC1=O

InChI:

InChI=1/C8H11N3O6/c12-1-3-4(13)5(14)6(17-3)11-2-9-7(15)10-8(11)16/h2-6,12-14H,1H2,(H,10,15,16)/t3-,4+,5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4786 kcal/mol

Physical Properties
Molecular Weight: 245.191 g/mol	logS: -0.0334	SlogP: -2.4011	Reactive groups: 0

Topological Properties
Globularity: 0.114789	Sterimol/B1: 2.63606	Sterimol/B2: 3.21308	Sterimol/B3: 3.54482
Sterimol/B4: 5.53415	Sterimol/L: 11.2808

Surface and Volume Properties
Accessible surface: 393.852	Positive charged surface: 264.086	Negative charged surface: 129.765	Volume: 190.25
Hydrophobic surface: 99.0045	Hydrophilic surface: 294.8475

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	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.