MMsINC Database Search


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MMsINC code: MMs01734844

Type: Ionized
Formula: C₁₁H₉N₂O₃-

SMILES:

O=C([O-])c1[nH]c2c(cccc2)c1NC(=O)C

InChI:

InChI=1/C11H10N2O3/c1-6(14)12-9-7-4-2-3-5-8(7)13-10(9)11(15)16/h2-5,13H,1H3,(H,12,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.07916 kcal/mol

Physical Properties
Molecular Weight: 217.204 g/mol	logS: -2.267	SlogP: 0.4898	Reactive groups: 0

Topological Properties
Globularity: 0.00902519	Sterimol/B1: 2.37488	Sterimol/B2: 2.38196	Sterimol/B3: 3.31287
Sterimol/B4: 6.99491	Sterimol/L: 11.8989

Surface and Volume Properties
Accessible surface: 402.898	Positive charged surface: 203.512	Negative charged surface: 193.969	Volume: 195
Hydrophobic surface: 256.366	Hydrophilic surface: 146.532

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs01734843
IBS-ZINC00326011