MMsINC Database Search


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MMsINC code: MMs02417494

Type: Ionized
Formula: C₁₀H₇N₂O₄-

SMILES:

O=C1NC(=O)NC1c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C10H8N2O4/c13-8-7(11-10(16)12-8)5-1-3-6(4-2-5)9(14)15/h1-4,7H,(H,14,15)(H2,11,12,13,16)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.4289 kcal/mol

Physical Properties
Molecular Weight: 219.176 g/mol	logS: -2.13823	SlogP: -0.9739	Reactive groups: 0

Topological Properties
Globularity: 0.0940159	Sterimol/B1: 2.52441	Sterimol/B2: 3.06031	Sterimol/B3: 4.02044
Sterimol/B4: 5.15209	Sterimol/L: 12.6946

Surface and Volume Properties
Accessible surface: 389.951	Positive charged surface: 183.292	Negative charged surface: 206.66	Volume: 182.875
Hydrophobic surface: 141.467	Hydrophilic surface: 248.484

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs02417493
NCID-ZINC04945758