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MMsINC code: MMs02392326

Type: Neutral
Formula: C₉H₁₁N₅O₅

SMILES:

O1C(CO)C(O)C(O)C1n1nnc2c1N=CNC2=O

InChI:

InChI=1/C9H11N5O5/c15-1-3-5(16)6(17)9(19-3)14-7-4(12-13-14)8(18)11-2-10-7/h2-3,5-6,9,15-17H,1H2,(H,10,11,18)/t3-,5+,6-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2686 kcal/mol

Physical Properties
Molecular Weight: 269.217 g/mol	logS: 0.03319	SlogP: -2.6117	Reactive groups: 0

Topological Properties
Globularity: 0.0998775	Sterimol/B1: 2.26134	Sterimol/B2: 4.0023	Sterimol/B3: 4.45956
Sterimol/B4: 4.5983	Sterimol/L: 13.3331

Surface and Volume Properties
Accessible surface: 445.81	Positive charged surface: 285.953	Negative charged surface: 159.857	Volume: 212.25
Hydrophobic surface: 133.233	Hydrophilic surface: 312.577

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	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

MMs02392327
NCID-ZINC04633095