MMsINC Database Search


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MMsINC code: MMs00290111

Type: Ionized
Formula: C₁₁H₁₁N₂O₂-

SMILES:

O=C([O-])c1[nH]c2cc(N(C)C)ccc2c1

InChI:

InChI=1/C11H12N2O2/c1-13(2)8-4-3-7-5-10(11(14)15)12-9(7)6-8/h3-6,12H,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3891 kcal/mol

Physical Properties
Molecular Weight: 203.221 g/mol	logS: -1.98496	SlogP: 0.5974	Reactive groups: 0

Topological Properties
Globularity: 0.0135164	Sterimol/B1: 2.37918	Sterimol/B2: 2.38007	Sterimol/B3: 3.76745
Sterimol/B4: 4.48163	Sterimol/L: 13.6026

Surface and Volume Properties
Accessible surface: 406.379	Positive charged surface: 253.556	Negative charged surface: 147.011	Volume: 197.25
Hydrophobic surface: 287.904	Hydrophilic surface: 118.475

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00290110
ASINEX-ZINC03748714