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MMsINC code: MMs00484139

Type: Ionized
Formula: C₁₀H₁₃N₄O₅-

SMILES:

O=C(NC(CC(=O)[O-])C(=O)[O-])C(N)Cc1[nH+]c[nH]c1

InChI:

InChI=1/C10H14N4O5/c11-6(1-5-3-12-4-13-5)9(17)14-7(10(18)19)2-8(15)16/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/p-1/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9634 kcal/mol

Physical Properties
Molecular Weight: 269.237 g/mol	logS: -0.41109	SlogP: -4.92673	Reactive groups: 0

Topological Properties
Globularity: 0.104876	Sterimol/B1: 3.63524	Sterimol/B2: 3.90141	Sterimol/B3: 3.91835
Sterimol/B4: 5.06023	Sterimol/L: 13.2456

Surface and Volume Properties
Accessible surface: 466.619	Positive charged surface: 309.077	Negative charged surface: 157.542	Volume: 227.875
Hydrophobic surface: 127.493	Hydrophilic surface: 339.126

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 2
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Parent related molecule:

MMs00484138
BACHEM-ZINC02561051