MMsINC Database Search


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MMsINC code: MMs02248022

Type: Ionized
Formula: C₁₂H₉N₂O₃-

SMILES:

O=C(NCC(=O)[O-])c1nc2c(cc1)cccc2

InChI:

InChI=1/C12H10N2O3/c15-11(16)7-13-12(17)10-6-5-8-3-1-2-4-9(8)14-10/h1-6H,7H2,(H,13,17)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.883 kcal/mol

Physical Properties
Molecular Weight: 229.215 g/mol	logS: -2.52876	SlogP: -0.2855	Reactive groups: 0

Topological Properties
Globularity: 0.00596506	Sterimol/B1: 2.37305	Sterimol/B2: 2.37374	Sterimol/B3: 3.56462
Sterimol/B4: 5.60295	Sterimol/L: 14.2874

Surface and Volume Properties
Accessible surface: 430.375	Positive charged surface: 214.496	Negative charged surface: 210.344	Volume: 208.875
Hydrophobic surface: 272.898	Hydrophilic surface: 157.477

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:

MMs02248021
NCID-ZINC01593633