MMsINC Database Search


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MMsINC code: MMs02413297

Type: Ionized
Formula: C₁₆H₁₅N₂O₂-

SMILES:

O=C([O-])c1ccc(N=Nc2ccc(cc2)CCC)cc1

InChI:

InChI=1/C16H16N2O2/c1-2-3-12-4-8-14(9-5-12)17-18-15-10-6-13(7-11-15)16(19)20/h4-11H,2-3H2,1H3,(H,19,20)/p-1/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8575 kcal/mol

Physical Properties
Molecular Weight: 267.308 g/mol	logS: -5.01189	SlogP: 3.41797	Reactive groups: 0

Topological Properties
Globularity: 0.0149471	Sterimol/B1: 2.43081	Sterimol/B2: 3.1654	Sterimol/B3: 3.62182
Sterimol/B4: 3.75925	Sterimol/L: 18.6331

Surface and Volume Properties
Accessible surface: 529.864	Positive charged surface: 282.93	Negative charged surface: 246.933	Volume: 266.375
Hydrophobic surface: 419.938	Hydrophilic surface: 109.926

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02413296
NCID-ZINC04896186