MMsINC Database Search


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MMsINC code: MMs02346683

Type: Ionized
Formula: C₁₂H₁₀NO₂-

SMILES:

O=C([O-])\C=C\c1n(c2c(c1)cccc2)C

InChI:

InChI=1/C12H11NO2/c1-13-10(6-7-12(14)15)8-9-4-2-3-5-11(9)13/h2-8H,1H3,(H,14,15)/p-1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7977 kcal/mol

Physical Properties
Molecular Weight: 200.217 g/mol	logS: -2.45738	SlogP: 1.3006	Reactive groups: 0

Topological Properties
Globularity: 0.00775356	Sterimol/B1: 2.09436	Sterimol/B2: 2.38105	Sterimol/B3: 2.39197
Sterimol/B4: 6.65234	Sterimol/L: 13.4419

Surface and Volume Properties
Accessible surface: 406.554	Positive charged surface: 201.915	Negative charged surface: 199.506	Volume: 198
Hydrophobic surface: 293.9	Hydrophilic surface: 112.654

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02346682
NCID-ZINC01722167