MMsINC Database Search


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MMsINC code: MMs00310657

Type: Ionized
Formula: C₁₆H₁₃N₂O₂-

SMILES:

O=C([O-])CCNc1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C16H14N2O2/c19-15(20)9-10-17-16-11-5-1-3-7-13(11)18-14-8-4-2-6-12(14)16/h1-8H,9-10H2,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0106 kcal/mol

Physical Properties
Molecular Weight: 265.292 g/mol	logS: -3.75477	SlogP: 1.9399	Reactive groups: 0

Topological Properties
Globularity: 0.0569551	Sterimol/B1: 2.45102	Sterimol/B2: 2.74646	Sterimol/B3: 3.96208
Sterimol/B4: 9.78482	Sterimol/L: 13.2187

Surface and Volume Properties
Accessible surface: 486.287	Positive charged surface: 257.97	Negative charged surface: 219.319	Volume: 254.75
Hydrophobic surface: 345.856	Hydrophilic surface: 140.431

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:

MMs00310656
ASINEX-ZINC04146838