MMsINC Database Search


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MMsINC code: MMs02758113

Type: Ionized
Formula: C₁₁H₁₁N₂O₃-

SMILES:

O=C1N(Cc2c1cc(N)cc2)CCC(=O)[O-]

InChI:

InChI=1/C11H12N2O3/c12-8-2-1-7-6-13(4-3-10(14)15)11(16)9(7)5-8/h1-2,5H,3-4,6,12H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2993 kcal/mol

Physical Properties
Molecular Weight: 219.22 g/mol	logS: -1.40651	SlogP: -0.369	Reactive groups: 0

Topological Properties
Globularity: 0.0500755	Sterimol/B1: 3.04809	Sterimol/B2: 3.17856	Sterimol/B3: 3.23936
Sterimol/B4: 5.13529	Sterimol/L: 14.0549

Surface and Volume Properties
Accessible surface: 415.729	Positive charged surface: 251.228	Negative charged surface: 164.501	Volume: 199.5
Hydrophobic surface: 209.354	Hydrophilic surface: 206.375

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02758112
PUBCHEM-ZINC01018001