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MMsINC code: MMs02815763

Type: Neutral
Formula: C₁₁H₁₃N₃O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2c(nc1)ccnc2

InChI:

InChI=1/C11H13N3O4/c15-4-8-9(16)10(17)11(18-8)14-5-13-6-1-2-12-3-7(6)14/h1-3,5,8-11,15-17H,4H2/t8-,9+,10+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1599 kcal/mol

Physical Properties
Molecular Weight: 251.242 g/mol	logS: -0.00504	SlogP: -0.8617	Reactive groups: 0

Topological Properties
Globularity: 0.0689946	Sterimol/B1: 2.814	Sterimol/B2: 2.92949	Sterimol/B3: 3.72829
Sterimol/B4: 5.83463	Sterimol/L: 13.2477

Surface and Volume Properties
Accessible surface: 430.016	Positive charged surface: 313.846	Negative charged surface: 116.17	Volume: 217.5
Hydrophobic surface: 240.719	Hydrophilic surface: 189.297

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs02815764
PUBCHEM-ZINC01595403