MMsINC Database Search


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MMsINC code: MMs02993181

Type: Ionized
Formula: C₁₅H₁₂NO₂-

SMILES:

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

InChI:

InChI=1/C15H13NO2/c1-11-2-8-14(9-3-11)16-10-12-4-6-13(7-5-12)15(17)18/h2-10H,1H3,(H,17,18)/p-1/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5149 kcal/mol

Physical Properties
Molecular Weight: 238.266 g/mol	logS: -4.01339	SlogP: 2.10912	Reactive groups: 0

Topological Properties
Globularity: 0.0503727	Sterimol/B1: 3.54676	Sterimol/B2: 3.63635	Sterimol/B3: 3.64728
Sterimol/B4: 3.88391	Sterimol/L: 16.6321

Surface and Volume Properties
Accessible surface: 482.024	Positive charged surface: 251.547	Negative charged surface: 230.477	Volume: 238.125
Hydrophobic surface: 378.668	Hydrophilic surface: 103.356

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02993180
PUBCHEM-ZINC03097501