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MMsINC code: MMs03322652

Type: Neutral
Formula: C₁₀H₈N₄O₆-2

SMILES:

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

InChI:

InChI=1/C10H9N4O6/c15-4-5(16)9(20-6(4)10(18)19)14-2-13-3-7(14)11-1-12-8(3)17/h1-2,4-6,9,15H,(H,18,19)(H,11,12,17)/q-1/p-1/t4-,5+,6+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7491 kcal/mol

Physical Properties
Molecular Weight: 280.196 g/mol	logS: -1.14508	SlogP: -2.6201	Reactive groups: 0

Topological Properties
Globularity: 0.121171	Sterimol/B1: 3.11293	Sterimol/B2: 3.12114	Sterimol/B3: 4.0019
Sterimol/B4: 5.51674	Sterimol/L: 12.6923

Surface and Volume Properties
Accessible surface: 414.846	Positive charged surface: 223.673	Negative charged surface: 191.173	Volume: 211.875
Hydrophobic surface: 150.606	Hydrophilic surface: 264.24

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 3	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.