MMsINC Database Search


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MMsINC code: MMs00137705

Type: Ionized
Formula: C₁₁H₁₁N₂O₂-

SMILES:

O=C([O-])CCc1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C11H12N2O2/c1-7-2-3-8-9(6-7)13-10(12-8)4-5-11(14)15/h2-3,6H,4-5H2,1H3,(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)=14.9757 kcal/mol

Physical Properties
Molecular Weight: 203.221 g/mol	logS: -2.28356	SlogP: 0.55379	Reactive groups: 0

Topological Properties
Globularity: 0.0423148	Sterimol/B1: 2.84666	Sterimol/B2: 3.08987	Sterimol/B3: 3.11381
Sterimol/B4: 5.0915	Sterimol/L: 14.2477

Surface and Volume Properties
Accessible surface: 419.524	Positive charged surface: 241.487	Negative charged surface: 178.037	Volume: 194.75
Hydrophobic surface: 279.116	Hydrophilic surface: 140.408

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:

MMs00137704
ASINEX-ZINC00513941