MMsINC Database Search


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MMsINC code: MMs03272790

Type: Ionized
Formula: C₁₄H₁₃N₂O₂-

SMILES:

O=C([O-])c1cccnc1Nc1cc(cc(c1)C)C

InChI:

InChI=1/C14H14N2O2/c1-9-6-10(2)8-11(7-9)16-13-12(14(17)18)4-3-5-15-13/h3-8H,1-2H3,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4737 kcal/mol

Physical Properties
Molecular Weight: 241.27 g/mol	logS: -3.23601	SlogP: 1.80554	Reactive groups: 0

Topological Properties
Globularity: 0.00987397	Sterimol/B1: 2.09823	Sterimol/B2: 2.51797	Sterimol/B3: 2.52933
Sterimol/B4: 7.63623	Sterimol/L: 13.2986

Surface and Volume Properties
Accessible surface: 467.356	Positive charged surface: 272.352	Negative charged surface: 195.005	Volume: 240.875
Hydrophobic surface: 371.816	Hydrophilic surface: 95.54

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03272789
PUBCHEM-ZINC05448079