MMsINC Database Search


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MMsINC code: MMs02740661

Type: Ionized
Formula: C₁₅H₁₄NO₂-

SMILES:

O=C([O-])c1c2c(nc3c1cccc3)C(CCC2)C

InChI:

InChI=1/C15H15NO2/c1-9-5-4-7-11-13(15(17)18)10-6-2-3-8-12(10)16-14(9)11/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,18)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2165 kcal/mol

Physical Properties
Molecular Weight: 240.282 g/mol	logS: -3.49385	SlogP: 2.03807	Reactive groups: 0

Topological Properties
Globularity: 0.0543186	Sterimol/B1: 2.24242	Sterimol/B2: 2.68606	Sterimol/B3: 3.52935
Sterimol/B4: 7.66964	Sterimol/L: 12.4672

Surface and Volume Properties
Accessible surface: 439.888	Positive charged surface: 256.088	Negative charged surface: 178.545	Volume: 233.5
Hydrophobic surface: 337.009	Hydrophilic surface: 102.879

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:

MMs02740660
PUBCHEM-ZINC00874936