MMsINC Database Search


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MMsINC code: MMs02740531

Type: Ionized
Formula: C₁₂H₁₃N₂O₂-

SMILES:

O=C([O-])C(n1c2c(nc1CC)cccc2)C

InChI:

InChI=1/C12H14N2O2/c1-3-11-13-9-6-4-5-7-10(9)14(11)8(2)12(15)16/h4-8H,3H2,1-2H3,(H,15,16)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4551 kcal/mol

Physical Properties
Molecular Weight: 217.248 g/mol	logS: -2.47615	SlogP: 1.00507	Reactive groups: 0

Topological Properties
Globularity: 0.165699	Sterimol/B1: 3.0094	Sterimol/B2: 3.47689	Sterimol/B3: 4.30292
Sterimol/B4: 6.44734	Sterimol/L: 11.7139

Surface and Volume Properties
Accessible surface: 410.254	Positive charged surface: 236.16	Negative charged surface: 174.093	Volume: 211.875
Hydrophobic surface: 281.896	Hydrophilic surface: 128.358

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02740530
PUBCHEM-ZINC00874588