MMsINC Database Search


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MMsINC code: MMs03252479

Type: Ionized
Formula: C₁₅H₁₂NO₂-

SMILES:

O=C([O-])c1cc(\N=C\c2ccc(cc2)C)ccc1

InChI:

InChI=1/C15H13NO2/c1-11-5-7-12(8-6-11)10-16-14-4-2-3-13(9-14)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)=51.0634 kcal/mol

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

Topological Properties
Globularity: 0.0483158	Sterimol/B1: 2.98231	Sterimol/B2: 3.43968	Sterimol/B3: 4.19011
Sterimol/B4: 4.56199	Sterimol/L: 15.791

Surface and Volume Properties
Accessible surface: 478.477	Positive charged surface: 250.055	Negative charged surface: 228.422	Volume: 238.5
Hydrophobic surface: 374.238	Hydrophilic surface: 104.239

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:

MMs03252478
PUBCHEM-ZINC05380275