MMsINC Database Search


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MMsINC code: MMs03288325

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.14811 kcal/mol

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

Topological Properties
Globularity: 0.0807888	Sterimol/B1: 3.12412	Sterimol/B2: 3.66007	Sterimol/B3: 3.77666
Sterimol/B4: 5.04939	Sterimol/L: 12.4147

Surface and Volume Properties
Accessible surface: 393.601	Positive charged surface: 243.6	Negative charged surface: 150.002	Volume: 181
Hydrophobic surface: 208.905	Hydrophilic surface: 184.696

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:

MMs03288324
PUBCHEM-ZINC05500711