MMsINC Database Search


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MMsINC code: MMs03372413

Type: Ionized
Formula: C₁₄H₁₂NO₂-

SMILES:

O=C([O-])Cc1ccccc1-c1cc(N)ccc1

InChI:

InChI=1/C14H13NO2/c15-12-6-3-5-10(8-12)13-7-2-1-4-11(13)9-14(16)17/h1-8H,9,15H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4715 kcal/mol

Physical Properties
Molecular Weight: 226.255 g/mol	logS: -3.82346	SlogP: 1.22817	Reactive groups: 0

Topological Properties
Globularity: 0.140544	Sterimol/B1: 2.65842	Sterimol/B2: 3.38402	Sterimol/B3: 3.95306
Sterimol/B4: 6.17697	Sterimol/L: 12.1817

Surface and Volume Properties
Accessible surface: 432.375	Positive charged surface: 239.995	Negative charged surface: 190.612	Volume: 224.75
Hydrophobic surface: 298.001	Hydrophilic surface: 134.374

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:

MMs03372412
PUBCHEM-ZINC05757182