MMsINC Database Search


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MMsINC code: MMs03168725

Type: Ionized
Formula: C₁₅H₁₂NO₂-

SMILES:

O=C([O-])C(=N)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H13NO2/c16-14(15(17)18)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13,16H,(H,17,18)/p-1/b16-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0793 kcal/mol

Physical Properties
Molecular Weight: 238.266 g/mol	logS: -3.85077	SlogP: 1.58817	Reactive groups: 1

Topological Properties
Globularity: 0.204949	Sterimol/B1: 2.67454	Sterimol/B2: 3.27831	Sterimol/B3: 3.84813
Sterimol/B4: 7.51798	Sterimol/L: 12.1455

Surface and Volume Properties
Accessible surface: 451.274	Positive charged surface: 216.047	Negative charged surface: 235.227	Volume: 237.75
Hydrophobic surface: 333.735	Hydrophilic surface: 117.539

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03168724
PUBCHEM-ZINC04772223