MMsINC Database Search


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MMsINC code: MMs00612203

Type: Ionized
Formula: C₁₃H₁₂NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)CCC

InChI:

InChI=1/C13H13NO2/c1-2-5-9-8-11(13(15)16)10-6-3-4-7-12(10)14-9/h3-4,6-8H,2,5H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6312 kcal/mol

Physical Properties
Molecular Weight: 214.244 g/mol	logS: -3.23365	SlogP: 1.55077	Reactive groups: 0

Topological Properties
Globularity: 0.043901	Sterimol/B1: 2.44191	Sterimol/B2: 3.18324	Sterimol/B3: 4.00189
Sterimol/B4: 6.03999	Sterimol/L: 13.1389

Surface and Volume Properties
Accessible surface: 432.272	Positive charged surface: 239.925	Negative charged surface: 186.647	Volume: 209.875
Hydrophobic surface: 313.634	Hydrophilic surface: 118.638

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:

MMs00612202
CHEMBRIDGE-ZINC00406244