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MMsINC code: MMs03205272

Type: Ionized
Formula: C₁₁H₁₅N₄O₅-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2NC=NC(O)Cc2nc1

InChI:

InChI=1/C11H15N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-5-1-7(17)12-3-13-10(5)15/h3-4,6-9,11,16-18H,1-2H2,(H,12,13)/q-1/t6-,7-,8-,9-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5908 kcal/mol

Physical Properties
Molecular Weight: 283.264 g/mol	logS: -0.0386	SlogP: -1.65703	Reactive groups: 0

Topological Properties
Globularity: 0.0651444	Sterimol/B1: 2.20334	Sterimol/B2: 2.69421	Sterimol/B3: 3.65403
Sterimol/B4: 6.50259	Sterimol/L: 13.7138

Surface and Volume Properties
Accessible surface: 454.459	Positive charged surface: 320.458	Negative charged surface: 134.001	Volume: 236.875
Hydrophobic surface: 238.127	Hydrophilic surface: 216.332

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:

MMs03205271
PUBCHEM-ZINC05117706