MMsINC Database Search


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MMsINC code: MMs00408669

Type: Ionized
Formula: C₁₅H₁₃N₂O₂-

SMILES:

O=C([O-])CCCc1[nH]c2c(n1)cc1c(c2)cccc1

InChI:

InChI=1/C15H14N2O2/c18-15(19)7-3-6-14-16-12-8-10-4-1-2-5-11(10)9-13(12)17-14/h1-2,4-5,8-9H,3,6-7H2,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.715 kcal/mol

Physical Properties
Molecular Weight: 253.281 g/mol	logS: -3.88929	SlogP: 1.78867	Reactive groups: 0

Topological Properties
Globularity: 0.0292058	Sterimol/B1: 3.10236	Sterimol/B2: 3.39313	Sterimol/B3: 3.46707
Sterimol/B4: 5.05384	Sterimol/L: 17.0475

Surface and Volume Properties
Accessible surface: 485.989	Positive charged surface: 268.766	Negative charged surface: 206.396	Volume: 242.75
Hydrophobic surface: 341.986	Hydrophilic surface: 144.003

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

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Parent related molecule:

MMs00408668
ASINEX-ZINC04944083