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MMsINC code: MMs03288334

Type: Ionized
Formula: C₈H₁₀N₃O₄-

SMILES:

OC(C(NC(=O)C)C(=O)[O-])c1[nH]cnc1

InChI:

InChI=1/C8H11N3O4/c1-4(12)11-6(8(14)15)7(13)5-2-9-3-10-5/h2-3,6-7,13H,1H3,(H,9,10)(H,11,12)(H,14,15)/p-1/t6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.88232 kcal/mol

Physical Properties
Molecular Weight: 212.185 g/mol	logS: -0.34926	SlogP: -2.2068	Reactive groups: 0

Topological Properties
Globularity: 0.301325	Sterimol/B1: 2.4798	Sterimol/B2: 2.82788	Sterimol/B3: 4.21138
Sterimol/B4: 7.05519	Sterimol/L: 10.1057

Surface and Volume Properties
Accessible surface: 389.236	Positive charged surface: 241.14	Negative charged surface: 148.096	Volume: 183.375
Hydrophobic surface: 199.467	Hydrophilic surface: 189.769

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
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: 1

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Parent related molecule:

MMs03288333
PUBCHEM-ZINC05500718