MMsINC Database Search


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MMsINC code: MMs00457696

Type: Ionized
Formula: C₁₁H₉N₂O₄-

SMILES:

O=C1N(C(C(=O)[O-])C)C(=O)Nc2c1cccc2

InChI:

InChI=1/C11H10N2O4/c1-6(10(15)16)13-9(14)7-4-2-3-5-8(7)12-11(13)17/h2-6H,1H3,(H,12,17)(H,15,16)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.727 kcal/mol

Physical Properties
Molecular Weight: 233.203 g/mol	logS: -2.41541	SlogP: -0.1873	Reactive groups: 0

Topological Properties
Globularity: 0.0877954	Sterimol/B1: 2.32228	Sterimol/B2: 3.77519	Sterimol/B3: 4.25678
Sterimol/B4: 5.41018	Sterimol/L: 12.7147

Surface and Volume Properties
Accessible surface: 409.78	Positive charged surface: 207.022	Negative charged surface: 202.758	Volume: 199.875
Hydrophobic surface: 228.001	Hydrophilic surface: 181.779

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00457695
AURORAFEINCHEMIE-ZINC03883087