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MMsINC code: MMs02459788

Type: Ionized
Formula: C₁₁H₁₅N₄O₅-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2NC=NC(c2nc1)CO

InChI:

InChI=1/C11H15N4O5/c16-1-5-7-10(13-3-12-5)15(4-14-7)11-9(19)8(18)6(2-17)20-11/h3-6,8-9,11,16-18H,1-2H2,(H,12,13)/q-1/t5-,6+,8-,9+,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4032 kcal/mol

Physical Properties
Molecular Weight: 283.264 g/mol	logS: -0.0964	SlogP: -1.389	Reactive groups: 0

Topological Properties
Globularity: 0.0643162	Sterimol/B1: 2.28714	Sterimol/B2: 3.12548	Sterimol/B3: 3.4853
Sterimol/B4: 6.39485	Sterimol/L: 14.0008

Surface and Volume Properties
Accessible surface: 465.526	Positive charged surface: 338.196	Negative charged surface: 127.33	Volume: 236.875
Hydrophobic surface: 252.042	Hydrophilic surface: 213.484

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 1	Basic groups: 0
Chiral centers: 5

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:

MMs02459787
NCID-ZINC05409860