MMsINC Database Search


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MMsINC code: MMs00847028

Type: Ionized
Formula: C₁₄H₁₂NO₂-

SMILES:

O=C([O-])c1cc(NCc2ccccc2)ccc1

InChI:

InChI=1/C14H13NO2/c16-14(17)12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9,15H,10H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1357 kcal/mol

Physical Properties
Molecular Weight: 226.255 g/mol	logS: -3.17909	SlogP: 1.9286	Reactive groups: 0

Topological Properties
Globularity: 0.0742813	Sterimol/B1: 3.63557	Sterimol/B2: 3.64686	Sterimol/B3: 4.23486
Sterimol/B4: 4.82226	Sterimol/L: 14.9798

Surface and Volume Properties
Accessible surface: 461.023	Positive charged surface: 236.239	Negative charged surface: 224.784	Volume: 225.75
Hydrophobic surface: 354.952	Hydrophilic surface: 106.071

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

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Parent related molecule:

MMs00847027
CHEMDIV-ZINC00258746