MMsINC Database Search


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MMsINC code: MMs03071537

Type: Ionized
Formula: C₁₅H₁₄NO₂-

SMILES:

O=C([O-])c1c2c(nc(c1)C1CC1)cc(cc2C)C

InChI:

InChI=1/C15H15NO2/c1-8-5-9(2)14-11(15(17)18)7-12(10-3-4-10)16-13(14)6-8/h5-7,10H,3-4H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7661 kcal/mol

Physical Properties
Molecular Weight: 240.282 g/mol	logS: -3.766	SlogP: 2.09254	Reactive groups: 0

Topological Properties
Globularity: 0.0461187	Sterimol/B1: 2.32215	Sterimol/B2: 2.92554	Sterimol/B3: 3.07774
Sterimol/B4: 8.23113	Sterimol/L: 12.8559

Surface and Volume Properties
Accessible surface: 467.719	Positive charged surface: 258.024	Negative charged surface: 204.473	Volume: 238.375
Hydrophobic surface: 337.812	Hydrophilic surface: 129.907

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

search links for this molecule:

Parent related molecule:

MMs03071536
PUBCHEM-ZINC03756924