MMsINC Database Search


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MMsINC code: MMs02692284

Type: Ionized
Formula: C₉H₁₁N₂O₄-

SMILES:

O=C1NC(=O)N(C=C1C)CCCC(=O)[O-]

InChI:

InChI=1/C9H12N2O4/c1-6-5-11(4-2-3-7(12)13)9(15)10-8(6)14/h5H,2-4H2,1H3,(H,12,13)(H,10,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.6315 kcal/mol

Physical Properties
Molecular Weight: 211.197 g/mol	logS: -0.66399	SlogP: -1.0279	Reactive groups: 0

Topological Properties
Globularity: 0.0764779	Sterimol/B1: 2.39758	Sterimol/B2: 3.23036	Sterimol/B3: 3.2912
Sterimol/B4: 6.32634	Sterimol/L: 12.6722

Surface and Volume Properties
Accessible surface: 408.156	Positive charged surface: 226.317	Negative charged surface: 181.839	Volume: 187.25
Hydrophobic surface: 192.127	Hydrophilic surface: 216.029

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

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

search links for this molecule:

Parent related molecule:

MMs02692283
PUBCHEM-ZINC00490158