MMsINC Database Search


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MMsINC code: MMs03372409

Type: Ionized
Formula: C₁₄H₁₂NO₂-

SMILES:

O=C([O-])Cc1ccccc1-c1ccc(N)cc1

InChI:

InChI=1/C14H13NO2/c15-12-7-5-10(6-8-12)13-4-2-1-3-11(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)=60.9713 kcal/mol

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

Topological Properties
Globularity: 0.11169	Sterimol/B1: 3.11545	Sterimol/B2: 3.43723	Sterimol/B3: 3.45227
Sterimol/B4: 6.3643	Sterimol/L: 12.9249

Surface and Volume Properties
Accessible surface: 432.225	Positive charged surface: 243.418	Negative charged surface: 187.841	Volume: 224.5
Hydrophobic surface: 293.819	Hydrophilic surface: 138.406

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:

MMs03372408
PUBCHEM-ZINC05757180