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MMsINC code: MMs00540557

Type: Ionized
Formula: C₁₀H₁₁N₄O₅-

SMILES:

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

InChI:

InChI=1/C10H11N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-16H,1H2,(H,11,12,18)/q-1/t4-,6+,7-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.077 kcal/mol

Physical Properties
Molecular Weight: 267.221 g/mol	logS: -0.68625	SlogP: -1.3777	Reactive groups: 0

Topological Properties
Globularity: 0.0949845	Sterimol/B1: 2.76718	Sterimol/B2: 2.97682	Sterimol/B3: 3.70273
Sterimol/B4: 5.90838	Sterimol/L: 12.6898

Surface and Volume Properties
Accessible surface: 424.649	Positive charged surface: 273.45	Negative charged surface: 151.199	Volume: 212.625
Hydrophobic surface: 186.541	Hydrophilic surface: 238.108

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 1	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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Parent related molecule:

MMs00540556
CHEMBLOCK-ZINC03869990