MMsINC Database Search


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MMsINC code: MMs03071185

Type: Ionized
Formula: C₁₅H₁₄NO₂-

SMILES:

O=C([O-])c1c2c(nc(c1)C1CC1)c(ccc2C)C

InChI:

InChI=1/C15H15NO2/c1-8-3-4-9(2)14-13(8)11(15(17)18)7-12(16-14)10-5-6-10/h3-4,7,10H,5-6H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1844 kcal/mol

Physical Properties
Molecular Weight: 240.282 g/mol	logS: -3.45255	SlogP: 2.09254	Reactive groups: 0

Topological Properties
Globularity: 0.0532154	Sterimol/B1: 2.7848	Sterimol/B2: 3.21731	Sterimol/B3: 3.92713
Sterimol/B4: 7.08106	Sterimol/L: 12.4837

Surface and Volume Properties
Accessible surface: 453.539	Positive charged surface: 251.856	Negative charged surface: 196.542	Volume: 238.625
Hydrophobic surface: 334.387	Hydrophilic surface: 119.152

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:

MMs03071184
PUBCHEM-ZINC03756496