MMsINC Database Search


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MMsINC code: MMs02988960

Type: Ionized
Formula: C₁₁H₁₀N₂O₅-2

SMILES:

O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccncc1

InChI:

InChI=1/C11H12N2O5/c14-9(15)2-1-8(11(17)18)13-10(16)7-3-5-12-6-4-7/h3-6,8H,1-2H2,(H,13,16)(H,14,15)(H,17,18)/p-2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3601 kcal/mol

Physical Properties
Molecular Weight: 250.21 g/mol	logS: -0.86914	SlogP: -2.54	Reactive groups: 0

Topological Properties
Globularity: 0.154948	Sterimol/B1: 2.52318	Sterimol/B2: 4.5399	Sterimol/B3: 5.10735
Sterimol/B4: 5.50988	Sterimol/L: 12.7566

Surface and Volume Properties
Accessible surface: 449.395	Positive charged surface: 240.401	Negative charged surface: 208.995	Volume: 216.5
Hydrophobic surface: 219.391	Hydrophilic surface: 230.004

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

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:

MMs02988959
PUBCHEM-ZINC03068358