MMsINC Database Search


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MMsINC code: MMs02604715

Type: Ionized
Formula: C₁₆H₁₃N₂O₃-

SMILES:

OCCNc1c2c(ncc1C(=O)[O-])c1c(cc2)cccc1

InChI:

InChI=1/C16H14N2O3/c19-8-7-17-15-12-6-5-10-3-1-2-4-11(10)14(12)18-9-13(15)16(20)21/h1-6,9,19H,7-8H2,(H,17,18)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3869 kcal/mol

Physical Properties
Molecular Weight: 281.291 g/mol	logS: -3.67507	SlogP: 1.1557	Reactive groups: 0

Topological Properties
Globularity: 0.0311949	Sterimol/B1: 3.01937	Sterimol/B2: 3.24017	Sterimol/B3: 3.79852
Sterimol/B4: 6.70133	Sterimol/L: 13.4242

Surface and Volume Properties
Accessible surface: 479.975	Positive charged surface: 281.009	Negative charged surface: 183.856	Volume: 259.5
Hydrophobic surface: 343.512	Hydrophilic surface: 136.463

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02604714
OTAVA-ZINC05610145