MMsINC Database Search


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MMsINC code: MMs00093084

Type: Ionized
Formula: C₁₁H₁₁N₂O₂-

SMILES:

O=C([O-])CCCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C11H12N2O2/c14-11(15)7-3-6-10-12-8-4-1-2-5-9(8)13-10/h1-2,4-5H,3,6-7H2,(H,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6795 kcal/mol

Physical Properties
Molecular Weight: 203.221 g/mol	logS: -2.01141	SlogP: 0.63547	Reactive groups: 0

Topological Properties
Globularity: 0.0442063	Sterimol/B1: 3.03184	Sterimol/B2: 3.21094	Sterimol/B3: 3.34879
Sterimol/B4: 4.78116	Sterimol/L: 14.7119

Surface and Volume Properties
Accessible surface: 423.432	Positive charged surface: 243.062	Negative charged surface: 180.37	Volume: 192.75
Hydrophobic surface: 280.609	Hydrophilic surface: 142.823

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00093083
ASINEX-ZINC00210315